Consensus flow list

Ezetimibe Intermediate

fo-8cb6595de75a655a

Identity

Type
Neutral molecule
CAS
189028-93-1
EC
480-320-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Ezetimibe Intermediate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XXSSRSVXDNUAQX-QGZVFWFLSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H18FNO4/c21-16-11-9-15(10-12-16)18(23)7-4-8-19(24)22-17(13-26-20(22)25)14-5-2-1-3-6-14/h1-3,5-6,9-12,17H,4,7-8,13H2/t17-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string O=C(CCCC(=O)N1C(=O)OC[C@@H]1c1ccccc1)c1ccc(F)cc1
IUPAC name chemrof:IUPAC_name (4S)-4-Phenyl-3-[5-(4-fluorophenyl)-5-oxopentanoyl]-1,3-oxazolidin-2-one
Molecular formula chemrof:molecular_formula C20H18FNO4
Molecular mass chemrof:molecular_mass 355.365
Monoisotopic mass chemrof:monoisotopic_mass 355.121986
SMILES string chemrof:smiles_string O=C(CCCC(=O)N1C(=O)OCC1c1ccccc1)c1ccc(F)cc1

Known URLs

7

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=189028-93-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.105.294 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20458165 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/UUH3M7TU5T enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.858.293G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11187377 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72475804 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
cdde493e-0481-4577-b44a-80ee913800e8 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
6ae5ceae-8650-4fd6-8a8e-edb456cd444c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8f040e3f-4b1d-4c47-9093-f0d7e98307ab Environmental → Air → Indoor EF 3.1 kg 2
099f8efe-370c-4466-8e74-55f81cc23666 Environmental → Air → Long-term EF 3.1 kg 0
c4c04513-d6b2-4e3b-875e-4e8c421189af Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8de774eb-38d2-455e-a4ad-19ca35d829de Environmental → Air → Unknown EF 3.1 kg 2
4d39947a-f3ac-4457-95e0-9852cde023f6 Environmental → Ground → Agricultural EF 3.1 kg 2
bc12c216-4a44-482a-862d-0b1310f01c01 Environmental → Ground → Non-agricultural EF 3.1 kg 2
1fc4acc9-1da0-497d-af4a-e86308034657 Environmental → Ground → Unknown EF 3.1 kg 2
220b5f5e-a2f1-4bf2-bf47-0266a4f66e19 Environmental → Water → Long-term EF 3.1 kg 0
479ecbb2-9155-467f-837b-c715ee93d76c Environmental → Water → Ocean EF 3.1 kg 2
d0c5b8a2-6b2c-4390-a259-f53165fd7754 Environmental → Water → Surface water EF 3.1 kg 2
742dd939-9efe-4f1f-891d-ea352d1d210e Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-8cb6595de75a655a",
  "prefLabel": [
    {
      "@value": "Ezetimibe Intermediate",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(4S)-4-Phenyl-3-[5-(4-fluorophenyl)-5-oxopentanoyl]-1,3-oxazolidin-2-one",
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        ],
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      }
    },
    {
      "@value": "(S)-1-(4-Fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione",
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    },
    {
      "@value": "(S)-3-[4-(4-Fluorobenzoyl)-1-oxobutyl]-4-phenyloxazolidin-2-one",
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    },
    {
      "@value": "(S)-3-[5-(4-Fluorophenyl)-1,5-dioxopentyl]-4-phenyloxazolidin-2-one",
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    {
      "@value": "1,5-Pentanedione, 1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-3-oxazolidinyl]-",
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    {
      "@value": "1-(4-Fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-3-oxazolidinyl]-1,5-pentanedione",
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      "@value": "2-Oxazolidinone, 3-[5-(4-fluorophenyl)-1,5-dioxopentyl]-4-phenyl-, (4S)-",
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  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "189028-93-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=189028-93-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=189028-93-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "480-320-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=480-320-9"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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