3-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 195258
• Molecular Formular: C25H20O4
• Molecular Mass: 384.4239
• Monoisotopic Mass: 384.13615912
• SMILES: C(=C\c1cc(OC(=O)/C=C/c2ccccc2)ccc1)/C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1cccc(c1)OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C25H20O4/c1-28-22-14-12-21(13-15-22)24(26)16-10-20-8-5-9-23(18-20)29-25(27)17-11-19-6-3-2-4-7-19/h2-18H,1H3/b16-10+,17-11+
• InChIKey: CTLQDHDDHYCSHW-OTYYAQKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: 3-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164251168
• PubChem CID: 5931039

CALCULATED PROPERTIES

• Acid pKa: 16.89612
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.93268
• LogD (pH = 7.4): 5.93268
• Log P: 5.93268
• Molar Refractivity: 114.8888 cm^3
• Polarizability: 43.55701 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds