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

• ChemBase ID: 199763
• Molecular Formular: C25H22O6
• Molecular Mass: 418.43858
• Monoisotopic Mass: 418.14163842
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCc1ccccc1)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccccc1)OC
• InChI: InChI=1S/C25H22O6/c1-27-20-14-23(29-3)22(28-2)11-17(20)12-24-25(26)19-10-9-18(13-21(19)31-24)30-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3/b24-12-
• InChIKey: LGBHTVIPYIPEKM-MSXFZWOLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255673
• PubChem CID: 1756136

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: 44.931885 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