2-[3-(4-methylphenyl)prop-2-enoyl]phenyl acetate

• ChemBase ID: 85047
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: O(c1c(cccc1)C(=O)/C=C/c1ccc(cc1)C)C(=O)C
• Canonical SMILES: CC(=O)Oc1ccccc1C(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C18H16O3/c1-13-7-9-15(10-8-13)11-12-17(20)16-5-3-4-6-18(16)21-14(2)19/h3-12H,1-2H3
• InChIKey: NKCVTAGBAPFAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methylphenyl)prop-2-enoyl]phenyl acetate
• IUPAC Traditional name: 2-[3-(4-methylphenyl)prop-2-enoyl]phenyl acetate
• Synonyms: 2-[3-(4-methylphenyl)acryloyl]phenyl acetate

Database IDs

• MDL Number: MFCD00220695
• PubChem SID: 162072163
• PubChem CID: 5712164

CALCULATED PROPERTIES

• Log P: 4.011008
• Molar Refractivity: 83.0506 cm^3
• Polarizability: 31.527029 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.379614
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.011008
• LogD (pH = 7.4): 4.011008