Consensus flow list

4'-((2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrile

fo-2ad2c4ec18c081b3

Identity

Type
Neutral molecule
CAS
138401-24-8
EC
423-500-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 4'-((2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrile

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KWEQEHOPDHARIA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3
IUPAC name chemrof:IUPAC_name 4'-((2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrile
Molecular formula chemrof:molecular_formula C25H27N3O
Molecular mass chemrof:molecular_mass 385.511
Monoisotopic mass chemrof:monoisotopic_mass 385.215412
SMILES string chemrof:smiles_string CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1

Known URLs

8

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=138401-24-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.102.205 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.123.442 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20431716 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL332051 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J570.366B enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9843116 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72514465 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f260f908-0f76-4ade-a0f7-6c7b484542eb Environmental → Air → Aircraft cruise height EF 3.1 kg 4
c30f8bd0-2ca4-4af3-9ae0-900c19971dd6 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
d09a60db-c58e-4401-8793-aa8933868452 Environmental → Air → Indoor EF 3.1 kg 4
ef138bd0-d7c4-4f98-a3a8-bcbfb0272e9a Environmental → Air → Long-term EF 3.1 kg 0
9ba3f7e3-c76b-4637-acf8-be16fe9c18df Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
d6f426d7-d1e4-4db5-99b6-acb5d9bc6260 Environmental → Air → Unknown EF 3.1 kg 4
88c11d16-61a6-4b4f-98f1-4de1a955b0f1 Environmental → Ground → Agricultural EF 3.1 kg 4
4054dfbe-a8b8-48fa-b35a-2ff561e106f9 Environmental → Ground → Non-agricultural EF 3.1 kg 4
ab4ba895-c898-4eec-b44b-e569a35448cf Environmental → Ground → Unknown EF 3.1 kg 4
e03f3319-68c2-4188-8363-43e64d37badc Environmental → Water → Long-term EF 3.1 kg 0
6836794b-03a2-4b42-bc88-a80af3a1eeed Environmental → Water → Ocean EF 3.1 kg 4
cc632d2b-2bff-4466-bb90-e813220fbab0 Environmental → Water → Surface water EF 3.1 kg 4
d799ca72-600f-4073-99cc-4b6e633c58ac Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-2ad2c4ec18c081b3",
  "prefLabel": [
    {
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  ],
  "altLabel": [
    {
      "@value": "1,3-Diazaspiro[4.4]nonane, [1,1′-biphenyl]-2-carbonitrile deriv.",
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    },
    {
      "@value": "2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzonitrile",
      "@language": "en",
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    },
    {
      "@value": "2-Butyl-3-[[2′-(cyano)biphenyl-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one",
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      }
    },
    {
      "@value": "2n-Butyl-3-[[2′-cyanobiphenyl-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one",
      "@language": "en",
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