3-[cyano-(4-methoxyphenyl)methyl]benzoic acid

C16H13NO3 — CID 10730534

IUPAC3-[cyano-(4-methoxyphenyl)methyl]benzoic acid
SMILESCOc1ccc(C(C#N)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H13NO3/c1-20-14-7-5-11(6-8-14)15(10-17)12-3-2-4-13(9-12)16(18)19/h2-9,15H,1H3,(H,18,19)
InChIKeyVFVRLFJNKLWSKD-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.05
Rot. Bonds4

About 3-[cyano-(4-methoxyphenyl)methyl]benzoic acid

3-[cyano-(4-methoxyphenyl)methyl]benzoic acid (PubChem CID 10730534) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[cyano-(4-methoxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[cyano-(4-methoxyphenyl)methyl]benzoic acid
PubChem CID10730534
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name3-[cyano-(4-methoxyphenyl)methyl]benzoic acid
SMILESCOc1ccc(C(C#N)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H13NO3/c1-20-14-7-5-11(6-8-14)15(10-17)12-3-2-4-13(9-12)16(18)19/h2-9,15H,1H3,(H,18,19)
InChIKeyVFVRLFJNKLWSKD-UHFFFAOYSA-N
XLogP3.05
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[cyano-(4-methoxyphenyl)methyl]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

(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
2-naphthalen-2-yl-2-phenylacetonitrile
CID 44719900
4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
CID 82141126
3-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103567890
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
(2R)-2-(3-phenoxyphenyl)-2-phenylacetonitrile
CID 129383217
3-methoxybenzoic acid;quinoline
CID 67785482
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147

Frequently Asked Questions

What is the IUPAC name of 3-[cyano-(4-methoxyphenyl)methyl]benzoic acid?
The IUPAC name of 3-[cyano-(4-methoxyphenyl)methyl]benzoic acid (CID 10730534) is 3-[cyano-(4-methoxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 3-[cyano-(4-methoxyphenyl)methyl]benzoic acid?
The canonical SMILES for 3-[cyano-(4-methoxyphenyl)methyl]benzoic acid is COc1ccc(C(C#N)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[cyano-(4-methoxyphenyl)methyl]benzoic acid?
The InChIKey is VFVRLFJNKLWSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-20-14-7-5-11(6-8-14)15(10-17)12-3-2-4-13(9-12)16(18)19/h2-9,15H,1H3,(H,18,19).
What are the key properties of 3-[cyano-(4-methoxyphenyl)methyl]benzoic acid?
3-[cyano-(4-methoxyphenyl)methyl]benzoic acid has a molecular weight of 267.28 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyano-(4-methoxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 10730534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).