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

• ChemBase ID: 199450
• Molecular Formular: C26H24O6
• Molecular Mass: 432.46516
• Monoisotopic Mass: 432.15728849
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCc1ccc(cc1)C)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccc(cc1)C)OC
• InChI: InChI=1S/C26H24O6/c1-16-5-7-17(8-6-16)15-31-19-9-10-20-22(13-19)32-25(26(20)27)12-18-11-23(29-3)24(30-4)14-21(18)28-2/h5-14H,15H2,1-4H3/b25-12-
• InChIKey: KHOSNNIXTTXMDZ-ROTLSHHCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255360
• PubChem CID: 1755451

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.8094835
• LogD (pH = 7.4): 4.8094835
• Log P: 4.8094835
• Molar Refractivity: 122.5529 cm^3
• Polarizability: 46.69551 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