(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 201246
• Molecular Formular: C27H22O6
• Molecular Mass: 442.45998
• Monoisotopic Mass: 442.14163842
• SMILES: c12c(O/C(=C\C=C\c3c(OC)cccc3)/C1=O)cc(OCC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)O/C(=C\C=C\c1ccccc1OC)/C2=O
• InChI: InChI=1S/C27H22O6/c1-30-20-12-10-18(11-13-20)23(28)17-32-21-14-15-22-26(16-21)33-25(27(22)29)9-5-7-19-6-3-4-8-24(19)31-2/h3-16H,17H2,1-2H3/b7-5+,25-9-
• InChIKey: KOFWIWVSKFDSOD-ZGNHWWDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164257156
• PubChem CID: 1759415

CALCULATED PROPERTIES

• Acid pKa: 16.851479
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4886985
• LogD (pH = 7.4): 4.4886985
• Log P: 4.4886985
• Molar Refractivity: 126.6562 cm^3
• Polarizability: 47.753773 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds