3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid

C17H14ClNO2 — CID 12834926

IUPAC3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
SMILESN#CC(c1ccccc1)C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO2/c18-14-8-6-13(7-9-14)15(10-17(20)21)16(11-19)12-4-2-1-3-5-12/h1-9,15-16H,10H2,(H,20,21)
InChIKeyPXDDCKUHIHWZOB-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.21
Rot. Bonds5

About 3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid

3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid (PubChem CID 12834926) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
PubChem CID12834926
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
SMILESN#CC(c1ccccc1)C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO2/c18-14-8-6-13(7-9-14)15(10-17(20)21)16(11-19)12-4-2-1-3-5-12/h1-9,15-16H,10H2,(H,20,21)
InChIKeyPXDDCKUHIHWZOB-UHFFFAOYSA-N
XLogP4.21
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-3-phenylpentanedinitrile
CID 14202275
4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
CID 12834912
3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid
CID 170872427
4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid
CID 12834969
4-cyano-3,4-diphenylbutanoate
CID 20501978
3-(4-chlorophenyl)-2,4-diphenylpentanedinitrile
CID 11428266
4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid
CID 14838746
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
ethane;5-methoxy-2,3-diphenylhex-5-enenitrile
CID 159295658
3-(4-chlorophenyl)-4-cyanobutanoic acid
CID 83708650
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
(2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile
CID 980020

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid (CID 12834926) is 3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid is N#CC(c1ccccc1)C(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid?
The InChIKey is PXDDCKUHIHWZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c18-14-8-6-13(7-9-14)15(10-17(20)21)16(11-19)12-4-2-1-3-5-12/h1-9,15-16H,10H2,(H,20,21).
What are the key properties of 3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid?
3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid has a molecular weight of 299.76 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid is sourced from PubChem (CID 12834926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).