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

• ChemBase ID: 199010
• Molecular Formular: C25H18O8
• Molecular Mass: 446.40562
• Monoisotopic Mass: 446.10016754
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: COc1ccc(c(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C25H18O8/c1-28-16-5-8-19(29-2)15(9-16)11-23-24(26)18-6-4-17(12-21(18)33-23)32-25(27)14-3-7-20-22(10-14)31-13-30-20/h3-12H,13H2,1-2H3/b23-11-
• InChIKey: WASKKWXUELDWAQ-KSEXSDGBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254920
• PubChem CID: 1754002

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: 44.964874 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