(2E)-3-(1-benzofuran-2-yl)-1-[2-(benzyloxy)-4-methoxyphenyl]prop-2-en-1-one

• ChemBase ID: 181162
• Molecular Formular: C25H20O4
• Molecular Mass: 384.4239
• Monoisotopic Mass: 384.13615912
• SMILES: c1(c(cc(cc1)OC)OCc1ccccc1)C(=O)/C=C/c1oc2c(c1)cccc2
• Canonical SMILES: COc1ccc(c(c1)OCc1ccccc1)C(=O)/C=C/c1cc2c(o1)cccc2
• InChI: InChI=1S/C25H20O4/c1-27-20-11-13-22(25(16-20)28-17-18-7-3-2-4-8-18)23(26)14-12-21-15-19-9-5-6-10-24(19)29-21/h2-16H,17H2,1H3/b14-12+
• InChIKey: ICZMBFLBFVMQAF-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-benzofuran-2-yl)-1-[2-(benzyloxy)-4-methoxyphenyl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(1-benzofuran-2-yl)-1-[2-(benzyloxy)-4-methoxyphenyl]prop-2-en-1-one

Database IDs

• PubChem SID: 164237072
• PubChem CID: 5717837

CALCULATED PROPERTIES

• Acid pKa: 14.576421
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3785806
• LogD (pH = 7.4): 5.3785806
• Log P: 5.3785806
• Molar Refractivity: 113.1346 cm^3
• Polarizability: 44.372627 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds