2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid

C16H13ClO4 — CID 53228431

IUPAC2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid
SMILESCOC(=O)c1ccc(Cl)c(-c2cccc(C)c2C(=O)O)c1
InChIInChI=1S/C16H13ClO4/c1-9-4-3-5-11(14(9)15(18)19)12-8-10(16(20)21-2)6-7-13(12)17/h3-8H,1-2H3,(H,18,19)
InChIKeyXIQRADWCZDXJQW-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.80
Rot. Bonds3

About 2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid

2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid (PubChem CID 53228431) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid
PubChem CID53228431
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid
SMILESCOC(=O)c1ccc(Cl)c(-c2cccc(C)c2C(=O)O)c1
InChIInChI=1S/C16H13ClO4/c1-9-4-3-5-11(14(9)15(18)19)12-8-10(16(20)21-2)6-7-13(12)17/h3-8H,1-2H3,(H,18,19)
InChIKeyXIQRADWCZDXJQW-UHFFFAOYSA-N
XLogP3.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic 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-(3-methoxycarbonylphenyl)-6-methylbenzoic acid
CID 53227079
4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid
CID 53228447
1-[4-chloro-3-(2-fluoro-3-methylphenyl)phenyl]ethanone
CID 118330416
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 4-chloro-3-[6-[(2-methylbenzoyl)amino]-3-pyridinyl]benzoate
CID 24775351
dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate
CID 174705944
4-chloro-3-(4-methoxy-2,5-dimethylphenyl)benzoic acid
CID 107989851
2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid
CID 53228137
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
methyl 4-(3-hydroxy-2-methylphenyl)-3-methylbenzoate
CID 22606889
2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen
CID 159853083

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid?
The IUPAC name of 2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid (CID 53228431) is 2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid.
What is the SMILES notation for 2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid?
The canonical SMILES for 2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid is COC(=O)c1ccc(Cl)c(-c2cccc(C)c2C(=O)O)c1.
What is the InChIKey of 2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid?
The InChIKey is XIQRADWCZDXJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-9-4-3-5-11(14(9)15(18)19)12-8-10(16(20)21-2)6-7-13(12)17/h3-8H,1-2H3,(H,18,19).
What are the key properties of 2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid?
2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid has a molecular weight of 304.73 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid is sourced from PubChem (CID 53228431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).