4-(2-cyano-2-phenylethyl)benzoic acid

C16H13NO2 — CID 82139669

IUPAC4-(2-cyano-2-phenylethyl)benzoic acid
SMILESN#CC(Cc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C16H13NO2/c17-11-15(13-4-2-1-3-5-13)10-12-6-8-14(9-7-12)16(18)19/h1-9,15H,10H2,(H,18,19)
InChIKeyNUXWFWBSBQHXGN-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.23
Rot. Bonds4

About 4-(2-cyano-2-phenylethyl)benzoic acid

4-(2-cyano-2-phenylethyl)benzoic acid (PubChem CID 82139669) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(2-cyano-2-phenylethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-cyano-2-phenylethyl)benzoic acid
PubChem CID82139669
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name4-(2-cyano-2-phenylethyl)benzoic acid
SMILESN#CC(Cc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C16H13NO2/c17-11-15(13-4-2-1-3-5-13)10-12-6-8-14(9-7-12)16(18)19/h1-9,15H,10H2,(H,18,19)
InChIKeyNUXWFWBSBQHXGN-UHFFFAOYSA-N
XLogP3.23
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-cyano-2-phenylethyl)benzoic 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

4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid
CID 82139671
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid
CID 82139680
4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid
CID 82139689
4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid
CID 82139690
4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid
CID 82140925
4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
CID 82141126
3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile
CID 163164703
(2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile
CID 163164705
[4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate
CID 134344429
2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 131857532
3-hydroxy-2-phenylpropanenitrile
CID 11008065

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-2-phenylethyl)benzoic acid?
The IUPAC name of 4-(2-cyano-2-phenylethyl)benzoic acid (CID 82139669) is 4-(2-cyano-2-phenylethyl)benzoic acid.
What is the SMILES notation for 4-(2-cyano-2-phenylethyl)benzoic acid?
The canonical SMILES for 4-(2-cyano-2-phenylethyl)benzoic acid is N#CC(Cc1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-(2-cyano-2-phenylethyl)benzoic acid?
The InChIKey is NUXWFWBSBQHXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c17-11-15(13-4-2-1-3-5-13)10-12-6-8-14(9-7-12)16(18)19/h1-9,15H,10H2,(H,18,19).
What are the key properties of 4-(2-cyano-2-phenylethyl)benzoic acid?
4-(2-cyano-2-phenylethyl)benzoic acid has a molecular weight of 251.29 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-2-phenylethyl)benzoic acid is sourced from PubChem (CID 82139669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).