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

• ChemBase ID: 200088
• Molecular Formular: C25H22O6
• Molecular Mass: 418.43858
• Monoisotopic Mass: 418.14163842
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCc1ccccc1)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C25H22O6/c1-27-20-12-9-17(24(28-2)25(20)29-3)13-22-23(26)19-11-10-18(14-21(19)31-22)30-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3/b22-13-
• InChIKey: COADNDJOZMHJLN-XKZIYDEJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255998
• PubChem CID: 1804975

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: 44.934258 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