3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid

C21H16O4 — CID 163197733

IUPAC3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)cc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C21H16O4/c1-13-8-18(14-4-2-6-16(10-14)20(22)23)12-19(9-13)15-5-3-7-17(11-15)21(24)25/h2-12H,1H3,(H,22,23)(H,24,25)
InChIKeyLCEZMJMCWNWITE-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.73
Rot. Bonds4

About 3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid

3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid (PubChem CID 163197733) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
PubChem CID163197733
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)cc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C21H16O4/c1-13-8-18(14-4-2-6-16(10-14)20(22)23)12-19(9-13)15-5-3-7-17(11-15)21(24)25/h2-12H,1H3,(H,22,23)(H,24,25)
InChIKeyLCEZMJMCWNWITE-UHFFFAOYSA-N
XLogP4.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-methylbenzoic acid
CID 7418
1-[3-(3,5-dimethylphenyl)phenyl]propan-1-one
CID 54912702
1,3,5-tris[3-(3,5-dimethylphenyl)phenyl]benzene
CID 140841473
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-(5-methylthiophen-3-yl)benzoic acid
CID 65100307
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
1-[3-(3-hydroxy-5-methylphenyl)phenyl]ethanone
CID 53218902
3-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]benzoic acid
CID 54097224

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid?
The IUPAC name of 3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid (CID 163197733) is 3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid.
What is the SMILES notation for 3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid?
The canonical SMILES for 3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid is Cc1cc(-c2cccc(C(=O)O)c2)cc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid?
The InChIKey is LCEZMJMCWNWITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c1-13-8-18(14-4-2-6-16(10-14)20(22)23)12-19(9-13)15-5-3-7-17(11-15)21(24)25/h2-12H,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid?
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid has a molecular weight of 332.36 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid is sourced from PubChem (CID 163197733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).