4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid

C21H16O4 — CID 150641904

IUPAC4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)O
InChIInChI=1S/C21H16O4/c1-13-7-12-17(20(22)23)19(18(13)21(24)25)16-10-8-15(9-11-16)14-5-3-2-4-6-14/h2-12H,1H3,(H,22,23)(H,24,25)
InChIKeyJABXPFWRQLFLDP-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.73
Rot. Bonds4

About 4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid

4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid (PubChem CID 150641904) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid
PubChem CID150641904
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)O
InChIInChI=1S/C21H16O4/c1-13-7-12-17(20(22)23)19(18(13)21(24)25)16-10-8-15(9-11-16)14-5-3-2-4-6-14/h2-12H,1H3,(H,22,23)(H,24,25)
InChIKeyJABXPFWRQLFLDP-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

4-methyl-2-pyridin-3-ylbenzene-1,3-dicarboxylic acid
CID 151934643
2-hydroxy-4-methyl-3-phenylbenzoic acid
CID 71254300
3-(4-hydroxyphenyl)benzene-1,2,4-tricarboxylic acid
CID 23436693
2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid
CID 174756113
5-methyl-6-phenylbenzene-1,2,3,4-tetracarboxylic acid
CID 175443870
2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid
CID 150061751
2-methyl-3,4-diphenylbenzoic acid
CID 118554966
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311
3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid
CID 54120175
2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid
CID 18692681
4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid
CID 22165122
3-hydroxy-4-methylphthalic acid
CID 139814560

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid (CID 150641904) is 4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid is Cc1ccc(C(=O)O)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)O.
What is the InChIKey of 4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid?
The InChIKey is JABXPFWRQLFLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c1-13-7-12-17(20(22)23)19(18(13)21(24)25)16-10-8-15(9-11-16)14-5-3-2-4-6-14/h2-12H,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid?
4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic 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 4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150641904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).