4-(4-acetylphenyl)-3-methylbenzoic acid

C16H14O3 — CID 53226031

IUPAC4-(4-acetylphenyl)-3-methylbenzoic acid
SMILESCC(=O)c1ccc(-c2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C16H14O3/c1-10-9-14(16(18)19)7-8-15(10)13-5-3-12(4-6-13)11(2)17/h3-9H,1-2H3,(H,18,19)
InChIKeyHLTYNNXBQYTFJG-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.56
Rot. Bonds3

About 4-(4-acetylphenyl)-3-methylbenzoic acid

4-(4-acetylphenyl)-3-methylbenzoic acid (PubChem CID 53226031) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-acetylphenyl)-3-methylbenzoic acid
PubChem CID53226031
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name4-(4-acetylphenyl)-3-methylbenzoic acid
SMILESCC(=O)c1ccc(-c2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C16H14O3/c1-10-9-14(16(18)19)7-8-15(10)13-5-3-12(4-6-13)11(2)17/h3-9H,1-2H3,(H,18,19)
InChIKeyHLTYNNXBQYTFJG-UHFFFAOYSA-N
XLogP3.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid
CID 53227797
1-[4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]ethanone
CID 102755531
4-(4-ethylphenyl)-3-methylbenzoic acid
CID 53225239
4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859
4-(4-chloro-3-methylphenyl)-3-methylbenzoic acid
CID 53226764
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
acetic acid;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
CID 70501688
4-acetyl(11C)benzoic acid
CID 11205952
1-[4-(5-acetyl-2-phenylphenyl)phenyl]ethanone
CID 141053686
1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone
CID 142228673
4-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484293

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-3-methylbenzoic acid?
The IUPAC name of 4-(4-acetylphenyl)-3-methylbenzoic acid (CID 53226031) is 4-(4-acetylphenyl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(4-acetylphenyl)-3-methylbenzoic acid?
The canonical SMILES for 4-(4-acetylphenyl)-3-methylbenzoic acid is CC(=O)c1ccc(-c2ccc(C(=O)O)cc2C)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-3-methylbenzoic acid?
The InChIKey is HLTYNNXBQYTFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-10-9-14(16(18)19)7-8-15(10)13-5-3-12(4-6-13)11(2)17/h3-9H,1-2H3,(H,18,19).
What are the key properties of 4-(4-acetylphenyl)-3-methylbenzoic acid?
4-(4-acetylphenyl)-3-methylbenzoic acid has a molecular weight of 254.28 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-3-methylbenzoic acid is sourced from PubChem (CID 53226031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).