(2E)-3-(1-benzofuran-3-yl)-1-[2-(benzyloxy)-5-methylphenyl]prop-2-en-1-one

• ChemBase ID: 185218
• Molecular Formular: C25H20O3
• Molecular Mass: 368.4245
• Monoisotopic Mass: 368.1412445
• SMILES: c1(C(=O)/C=C/c2coc3c2cccc3)c(OCc2ccccc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)/C=C/c1coc2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C25H20O3/c1-18-11-14-25(27-16-19-7-3-2-4-8-19)22(15-18)23(26)13-12-20-17-28-24-10-6-5-9-21(20)24/h2-15,17H,16H2,1H3/b13-12+
• InChIKey: ZWXAQQWXGCZWCB-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241128
• PubChem CID: 5938717

CALCULATED PROPERTIES

• Acid pKa: 15.281788
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.129672
• LogD (pH = 7.4): 6.129672
• Log P: 6.129672
• Molar Refractivity: 111.8351 cm^3
• Polarizability: 43.654083 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds