methyl 4-(3-oxo-3-phenylprop-1-en-1-yl)benzoate

• ChemBase ID: 81971
• Molecular Formular: C17H14O3
• Molecular Mass: 266.29126
• Monoisotopic Mass: 266.09429431
• SMILES: O=C(c1ccc(cc1)/C=C/C(=O)c1ccccc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C17H14O3/c1-20-17(19)15-10-7-13(8-11-15)9-12-16(18)14-5-3-2-4-6-14/h2-12H,1H3
• InChIKey: CADDVOXTZYEXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-oxo-3-phenylprop-1-en-1-yl)benzoate
• IUPAC Traditional name: methyl 4-(3-oxo-3-phenylprop-1-en-1-yl)benzoate
• Synonyms: methyl 4-(3-oxo-3-phenylprop-1-enyl)benzoate

Database IDs

• MDL Number: MFCD00216483
• PubChem SID: 162069090
• PubChem CID: 5375851

CALCULATED PROPERTIES

• Acid pKa: 16.5268
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8938022
• LogD (pH = 7.4): 3.8938022
• Log P: 3.8938022
• Molar Refractivity: 78.9023 cm^3
• Polarizability: 29.751951 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true