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

• ChemBase ID: 199803
• Molecular Formular: C27H24O8
• Molecular Mass: 476.47466
• Monoisotopic Mass: 476.14711773
• SMILES: C\1(=C\c2c(c(c(cc2)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\c1ccc(c(c1OC)OC)OC)/C2=O
• InChI: InChI=1S/C27H24O8/c1-30-18-8-5-16(6-9-18)21(28)15-34-19-10-11-20-23(14-19)35-24(25(20)29)13-17-7-12-22(31-2)27(33-4)26(17)32-3/h5-14H,15H2,1-4H3/b24-13-
• InChIKey: CRRLQODEPJAXFT-CFRMEGHHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255713
• PubChem CID: 1756279

CALCULATED PROPERTIES

• Acid pKa: 16.851469
• 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: 49.372494 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