3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid

C16H14O4 — CID 157107124

IUPAC3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid
SMILESCc1cc(O)ccc1CC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H14O4/c1-10-7-14(17)6-5-11(10)9-15(18)12-3-2-4-13(8-12)16(19)20/h2-8,17H,9H2,1H3,(H,19,20)
InChIKeyQDEARBQTAMMWMC-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.82
Rot. Bonds4

About 3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid

3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid (PubChem CID 157107124) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid
PubChem CID157107124
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid
SMILESCc1cc(O)ccc1CC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H14O4/c1-10-7-14(17)6-5-11(10)9-15(18)12-3-2-4-13(8-12)16(19)20/h2-8,17H,9H2,1H3,(H,19,20)
InChIKeyQDEARBQTAMMWMC-UHFFFAOYSA-N
XLogP2.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dihydroxyphenyl)-1-phenylethanone
CID 15669269
2-(4-fluoro-2-methylphenyl)-1-phenylethanone
CID 114347156
3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid
CID 155479639
CID 174830791
CID 174830791
CID 66671873
CID 66671873
3-hydroxybenzoic acid;hydrochloride
CID 118389750
benzene-1,3-diol;3-methylbenzoic acid
CID 174723405
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid?
The IUPAC name of 3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid (CID 157107124) is 3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid.
What is the SMILES notation for 3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid?
The canonical SMILES for 3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid is Cc1cc(O)ccc1CC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid?
The InChIKey is QDEARBQTAMMWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-10-7-14(17)6-5-11(10)9-15(18)12-3-2-4-13(8-12)16(19)20/h2-8,17H,9H2,1H3,(H,19,20).
What are the key properties of 3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid?
3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid has a molecular weight of 270.28 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid is sourced from PubChem (CID 157107124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).