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

• ChemBase ID: 202018
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCc1ccc(cc1)C)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccc(cc1)C
• InChI: InChI=1S/C25H22O5/c1-16-4-6-17(7-5-16)15-29-19-9-10-20-22(14-19)30-24(25(20)26)13-18-8-11-21(27-2)23(12-18)28-3/h4-14H,15H2,1-3H3/b24-13-
• InChIKey: XAFCIZQGFOSPAD-CFRMEGHHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257928
• PubChem CID: 1762827

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.967155
• LogD (pH = 7.4): 4.967155
• Log P: 4.967155
• Molar Refractivity: 116.0897 cm^3
• Polarizability: 44.176388 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds