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

• ChemBase ID: 85048
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: O(c1c(cccc1)C(=O)/C=C/c1ccc(cc1)OC)C(=O)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccccc1OC(=O)C
• InChI: InChI=1S/C18H16O4/c1-13(19)22-18-6-4-3-5-16(18)17(20)12-9-14-7-10-15(21-2)11-8-14/h3-12H,1-2H3
• InChIKey: XDJAQWVYUUUMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220696
• PubChem SID: 162072164
• PubChem CID: 5712165

CALCULATED PROPERTIES

• Acid pKa: 16.423338
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.339915
• LogD (pH = 7.4): 3.339915
• Log P: 3.339915
• Molar Refractivity: 84.4726 cm^3
• Polarizability: 32.272602 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true