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

• ChemBase ID: 199428
• Molecular Formular: C25H22O6
• Molecular Mass: 418.43858
• Monoisotopic Mass: 418.14163842
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCc1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)COc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C25H22O6/c1-27-18-7-4-16(5-8-18)15-30-19-9-10-20-22(14-19)31-24(25(20)26)13-17-6-11-21(28-2)23(12-17)29-3/h4-14H,15H2,1-3H3/b24-13-
• InChIKey: RYWSNCONMHJNLB-CFRMEGHHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255338
• PubChem CID: 1755376

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2960625
• LogD (pH = 7.4): 4.2960625
• Log P: 4.2960625
• Molar Refractivity: 117.5117 cm^3
• Polarizability: 44.93006 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds