3-benzoyloxy-5-methylbenzoic acid

C15H12O4 — CID 54219565

IUPAC3-benzoyloxy-5-methylbenzoic acid
SMILESCc1cc(OC(=O)c2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C15H12O4/c1-10-7-12(14(16)17)9-13(8-10)19-15(18)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)
InChIKeyQBPJPGAQCLCFDW-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.91
Rot. Bonds3

About 3-benzoyloxy-5-methylbenzoic acid

3-benzoyloxy-5-methylbenzoic acid (PubChem CID 54219565) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-benzoyloxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-benzoyloxy-5-methylbenzoic acid
PubChem CID54219565
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name3-benzoyloxy-5-methylbenzoic acid
SMILESCc1cc(OC(=O)c2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C15H12O4/c1-10-7-12(14(16)17)9-13(8-10)19-15(18)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)
InChIKeyQBPJPGAQCLCFDW-UHFFFAOYSA-N
XLogP2.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride
CID 44889572
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid
CID 174277093
5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
CID 70551972
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
(3,5-dimethylphenyl) 4-cyanobenzoate
CID 4812788
(3-methoxy-5-methylphenyl) 3,5-dimethoxybenzoate
CID 596736
(3,5-dimethylphenyl) 4-propan-2-ylbenzoate
CID 1406526
methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene
CID 174704003
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
(4,6-dimethylpyrimidin-2-yl) benzoate
CID 835169

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxy-5-methylbenzoic acid?
The IUPAC name of 3-benzoyloxy-5-methylbenzoic acid (CID 54219565) is 3-benzoyloxy-5-methylbenzoic acid.
What is the SMILES notation for 3-benzoyloxy-5-methylbenzoic acid?
The canonical SMILES for 3-benzoyloxy-5-methylbenzoic acid is Cc1cc(OC(=O)c2ccccc2)cc(C(=O)O)c1.
What is the InChIKey of 3-benzoyloxy-5-methylbenzoic acid?
The InChIKey is QBPJPGAQCLCFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c1-10-7-12(14(16)17)9-13(8-10)19-15(18)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17).
What are the key properties of 3-benzoyloxy-5-methylbenzoic acid?
3-benzoyloxy-5-methylbenzoic acid has a molecular weight of 256.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxy-5-methylbenzoic acid is sourced from PubChem (CID 54219565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).