(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 199984
• Molecular Formular: C25H18O8
• Molecular Mass: 446.40562
• Monoisotopic Mass: 446.10016754
• SMILES: C\1(=C\c2c(c(OC)ccc2)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: COc1cccc(c1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H18O8/c1-28-19-5-3-4-14(24(19)29-2)10-22-23(26)17-8-7-16(12-20(17)33-22)32-25(27)15-6-9-18-21(11-15)31-13-30-18/h3-12H,13H2,1-2H3/b22-10-
• InChIKey: HCEYTBGUFZZWOD-YVNNLAQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164255894
• PubChem CID: 1804597

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.171601
• LogD (pH = 7.4): 4.171601
• Log P: 4.171601
• Molar Refractivity: 117.5425 cm^3
• Polarizability: 44.967216 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds