Basic information
- Standard SMILES
Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2cccnc2)ccc1C#N- InChIKey
PSXQURRBXDSABO-UHFFFAOYSA-N- Molecular formula
- C24H22N2O4
- Average molar mass
- 402.4 g/mol
- Monoisotopic mass
- 402.15795719
Names & identifiers
- Preferred name
- 4-(2-Cyano-5-(3-pyridylmethoxy)phenoxy)-4-(2-methylphenyl)butanoic acid
- IUPAC
- 4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
Names & synonyms
4-[2-cyano-5-(3-pyridylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid4-(2-Cyano-5-(3-pyridylmethoxy)phenoxy)-4-(2-methylphenyl)butanoic acidRefChem:9120774-CNPyrMeO-PhOMePhe4COOHSCHEMBL7907758PSXQURRBXDSABO-UHFFFAOYSA-NL0143274-[2-cyano-5-(3-pyridylmethoxy)-phenoxy]-4-(2-methylphenyl)butanoic acid4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
Database identifiers
- PubChem CID
- 22010149
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 589
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds and drugs that bind to and inhibit or block the activation of ENDOTHELIN RECECPTORS.
Related reactions
3 records
Compound notes
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