methyl 2-(4-hydroxy-3,5-dimethylbenzoyl)benzoate

• ChemBase ID: 79200
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: O=C(c1cc(c(c(c1)C)O)C)c1ccccc1C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1C(=O)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C17H16O4/c1-10-8-12(9-11(2)15(10)18)16(19)13-6-4-5-7-14(13)17(20)21-3/h4-9,18H,1-3H3
• InChIKey: AEIZQJLRPXGVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-hydroxy-3,5-dimethylbenzoyl)benzoate
• IUPAC Traditional name: methyl 2-(4-hydroxy-3,5-dimethylbenzoyl)benzoate
• Synonyms: methyl 2-(4-hydroxy-3,5-dimethylbenzoyl)benzoate

Database IDs

• CAS Number: 85604-75-7
• MDL Number: MFCD00117822
• PubChem SID: 162043963
• PubChem CID: 2774828

CALCULATED PROPERTIES

• Acid pKa: 8.549276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.158968
• LogD (pH = 7.4): 4.1297793
• Log P: 4.1593533
• Molar Refractivity: 80.7221 cm^3
• Polarizability: 30.530764 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true