4-[(2,5-dimethylphenyl)methyl]benzoic acid

C16H16O2 — CID 116927171

IUPAC4-[(2,5-dimethylphenyl)methyl]benzoic acid
SMILESCc1ccc(C)c(Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H16O2/c1-11-3-4-12(2)15(9-11)10-13-5-7-14(8-6-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyODZFDULJBJJDSN-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.59
Rot. Bonds3

About 4-[(2,5-dimethylphenyl)methyl]benzoic acid

4-[(2,5-dimethylphenyl)methyl]benzoic acid (PubChem CID 116927171) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methyl]benzoic acid
PubChem CID116927171
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name4-[(2,5-dimethylphenyl)methyl]benzoic acid
SMILESCc1ccc(C)c(Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H16O2/c1-11-3-4-12(2)15(9-11)10-13-5-7-14(8-6-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyODZFDULJBJJDSN-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid
CID 174439216
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
CID 61481680
3-benzyl-4-methylbenzoic acid
CID 22349488
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid
CID 20510711
4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid
CID 19980713
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103344
3-[(3-carboxy-5-chlorophenyl)methyl]-4-methylbenzoic acid
CID 123763609
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methyl]benzoic acid?
The IUPAC name of 4-[(2,5-dimethylphenyl)methyl]benzoic acid (CID 116927171) is 4-[(2,5-dimethylphenyl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methyl]benzoic acid?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methyl]benzoic acid is Cc1ccc(C)c(Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methyl]benzoic acid?
The InChIKey is ODZFDULJBJJDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-11-3-4-12(2)15(9-11)10-13-5-7-14(8-6-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2,5-dimethylphenyl)methyl]benzoic acid?
4-[(2,5-dimethylphenyl)methyl]benzoic acid has a molecular weight of 240.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methyl]benzoic acid is sourced from PubChem (CID 116927171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).