3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid

C23H20O4 — CID 157377441

IUPAC3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid
SMILESCc1ccc(-c2cccc(C(=O)O)c2C)c(-c2cccc(C(=O)O)c2C)c1
InChIInChI=1S/C23H20O4/c1-13-10-11-20(16-6-4-8-18(14(16)2)22(24)25)21(12-13)17-7-5-9-19(15(17)3)23(26)27/h4-12H,1-3H3,(H,24,25)(H,26,27)
InChIKeyBKMFNHIXINASAJ-UHFFFAOYSA-N
MW360.41 g/mol
LogP5.34
Rot. Bonds4

About 3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid

3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid (PubChem CID 157377441) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid
PubChem CID157377441
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid
SMILESCc1ccc(-c2cccc(C(=O)O)c2C)c(-c2cccc(C(=O)O)c2C)c1
InChIInChI=1S/C23H20O4/c1-13-10-11-20(16-6-4-8-18(14(16)2)22(24)25)21(12-13)17-7-5-9-19(15(17)3)23(26)27/h4-12H,1-3H3,(H,24,25)(H,26,27)
InChIKeyBKMFNHIXINASAJ-UHFFFAOYSA-N
XLogP5.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
3-(3,5-dimethylphenyl)-2-methylbenzoic acid
CID 53225284
2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid
CID 115503084
2-methyl-3-(4-methylnaphthalen-1-yl)benzoic acid
CID 53405299
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-(2-fluoro-3-hydroxyphenyl)-2-methylbenzoic acid
CID 90271210
3-(2,3-dichlorophenyl)-2-methylbenzoic acid
CID 53227646
2-methyl-3-(4-methylthiophen-2-yl)benzoic acid
CID 53445619
3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid
CID 79731849
3-(3-hydroxyphenyl)-2-methylbenzoic acid
CID 53224960
3-(2-fluoro-4-methoxyphenyl)-2-methylbenzoic acid
CID 53226480

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid?
The IUPAC name of 3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid (CID 157377441) is 3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid is Cc1ccc(-c2cccc(C(=O)O)c2C)c(-c2cccc(C(=O)O)c2C)c1.
What is the InChIKey of 3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid?
The InChIKey is BKMFNHIXINASAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4/c1-13-10-11-20(16-6-4-8-18(14(16)2)22(24)25)21(12-13)17-7-5-9-19(15(17)3)23(26)27/h4-12H,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid?
3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid has a molecular weight of 360.41 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid is sourced from PubChem (CID 157377441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).