2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid

C16H14O4 — CID 53227079

IUPAC2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid
SMILESCOC(=O)c1cccc(-c2cccc(C)c2C(=O)O)c1
InChIInChI=1S/C16H14O4/c1-10-5-3-8-13(14(10)15(17)18)11-6-4-7-12(9-11)16(19)20-2/h3-9H,1-2H3,(H,17,18)
InChIKeyJVADUWIYSHMBKP-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.15
Rot. Bonds3

About 2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid

2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid (PubChem CID 53227079) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid
PubChem CID53227079
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid
SMILESCOC(=O)c1cccc(-c2cccc(C)c2C(=O)O)c1
InChIInChI=1S/C16H14O4/c1-10-5-3-8-13(14(10)15(17)18)11-6-4-7-12(9-11)16(19)20-2/h3-9H,1-2H3,(H,17,18)
InChIKeyJVADUWIYSHMBKP-UHFFFAOYSA-N
XLogP3.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid
CID 53228431
2-methoxy-3-(3-methoxycarbonylphenyl)benzoic acid
CID 53227096
2-methyl-6-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53228226
methyl 3-(2-methyl-6-sulfanylphenyl)benzoate
CID 174321079
(E)-3-[2-(3-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872377
3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid
CID 67930218
methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
methyl 3-(2-fluoro-5-methylphenyl)benzoate
CID 75488323
ethyl 3-(2-methylphenyl)benzoate
CID 161279352
methyl 3-(4-fluoro-3-methylphenyl)benzoate
CID 75488193
5-(3-methoxycarbonylphenyl)pyridine-2-carboxylic acid
CID 50998562

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid?
The IUPAC name of 2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid (CID 53227079) is 2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid.
What is the SMILES notation for 2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid?
The canonical SMILES for 2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid is COC(=O)c1cccc(-c2cccc(C)c2C(=O)O)c1.
What is the InChIKey of 2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid?
The InChIKey is JVADUWIYSHMBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-10-5-3-8-13(14(10)15(17)18)11-6-4-7-12(9-11)16(19)20-2/h3-9H,1-2H3,(H,17,18).
What are the key properties of 2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid?
2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid has a molecular weight of 270.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid is sourced from PubChem (CID 53227079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).