3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid

C17H16O4 — CID 175198121

IUPAC3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
SMILESCOC(=O)c1cccc(-c2cccc(C(=O)O)c2C)c1C
InChIInChI=1S/C17H16O4/c1-10-12(6-4-8-14(10)16(18)19)13-7-5-9-15(11(13)2)17(20)21-3/h4-9H,1-3H3,(H,18,19)
InChIKeyNZMOVOGWRXBBSV-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.46
Rot. Bonds3

About 3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid

3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid (PubChem CID 175198121) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
PubChem CID175198121
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
SMILESCOC(=O)c1cccc(-c2cccc(C(=O)O)c2C)c1C
InChIInChI=1S/C17H16O4/c1-10-12(6-4-8-14(10)16(18)19)13-7-5-9-15(11(13)2)17(20)21-3/h4-9H,1-3H3,(H,18,19)
InChIKeyNZMOVOGWRXBBSV-UHFFFAOYSA-N
XLogP3.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-methoxycarbonyl-2-methylphenyl)-2-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

3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
methyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate
CID 59544403
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 3-methoxy-2-methylbenzoate
CID 12527049
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid
CID 157377441
3-(2,3-dichlorophenyl)-2-methylbenzoic acid
CID 53227646
3-(2-fluoro-3-hydroxyphenyl)-2-methylbenzoic acid
CID 90271210
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
2-methyl-3-(4-methylnaphthalen-1-yl)benzoic acid
CID 53405299
2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid
CID 115503084
3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid
CID 135741285

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid?
The IUPAC name of 3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid (CID 175198121) is 3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid is COC(=O)c1cccc(-c2cccc(C(=O)O)c2C)c1C.
What is the InChIKey of 3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid?
The InChIKey is NZMOVOGWRXBBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-10-12(6-4-8-14(10)16(18)19)13-7-5-9-15(11(13)2)17(20)21-3/h4-9H,1-3H3,(H,18,19).
What are the key properties of 3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid?
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid is sourced from PubChem (CID 175198121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).