(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 200950
• Molecular Formular: C27H24O8
• Molecular Mass: 476.47466
• Monoisotopic Mass: 476.14711773
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C27H24O8/c1-30-18-7-5-17(6-8-18)21(28)15-34-19-9-10-20-22(14-19)35-23(26(20)29)11-16-12-24(31-2)27(33-4)25(13-16)32-3/h5-14H,15H2,1-4H3/b23-11-
• InChIKey: BHMYGZREXFWCPT-KSEXSDGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164256860
• PubChem CID: 1806034

CALCULATED PROPERTIES

• Acid pKa: 16.85147
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.6461403
• LogD (pH = 7.4): 3.6461403
• Log P: 3.6461403
• Molar Refractivity: 129.264 cm^3
• Polarizability: 49.37102 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds