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

• ChemBase ID: 201743
• Molecular Formular: C27H24O6
• Molecular Mass: 444.47586
• Monoisotopic Mass: 444.15728849
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCc1ccc(C=C)cc1)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccc(cc1)C=C)OC
• InChI: InChI=1S/C27H24O6/c1-5-17-6-8-18(9-7-17)16-32-20-10-11-21-23(14-20)33-26(27(21)28)13-19-12-24(30-3)25(31-4)15-22(19)29-2/h5-15H,1,16H2,2-4H3/b26-13-
• InChIKey: DYSUGTCDMNCRCS-ZMFRSBBQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257653
• PubChem CID: 1762035

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.0327644
• LogD (pH = 7.4): 5.0327644
• Log P: 5.0327644
• Molar Refractivity: 127.198 cm^3
• Polarizability: 48.443867 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds