(2E)-1-[2-(benzyloxy)-4-methoxyphenyl]-3-(6-methoxy-1-benzofuran-5-yl)prop-2-en-1-one

• ChemBase ID: 182360
• Molecular Formular: C26H22O5
• Molecular Mass: 414.44988
• Monoisotopic Mass: 414.1467238
• SMILES: c1(c(cc(cc1)OC)OCc1ccccc1)C(=O)/C=C/c1c(cc2c(c1)cco2)OC
• Canonical SMILES: COc1ccc(c(c1)OCc1ccccc1)C(=O)/C=C/c1cc2ccoc2cc1OC
• InChI: InChI=1S/C26H22O5/c1-28-21-9-10-22(26(15-21)31-17-18-6-4-3-5-7-18)23(27)11-8-19-14-20-12-13-30-25(20)16-24(19)29-2/h3-16H,17H2,1-2H3/b11-8+
• InChIKey: IFMHHDXNTHAISK-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[2-(benzyloxy)-4-methoxyphenyl]-3-(6-methoxy-1-benzofuran-5-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[2-(benzyloxy)-4-methoxyphenyl]-3-(6-methoxy-1-benzofuran-5-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164238270
• PubChem CID: 5939855

CALCULATED PROPERTIES

• Acid pKa: 15.842054
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.300908
• LogD (pH = 7.4): 5.300908
• Log P: 5.300908
• Molar Refractivity: 119.7203 cm^3
• Polarizability: 46.864223 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds