(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 210725
• Molecular Formular: C27H22O9
• Molecular Mass: 490.45818
• Monoisotopic Mass: 490.12638228
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OC(=O)c2ccc3c(c2)OCO3)cc(c1OC)OC
• InChI: InChI=1S/C27H22O9/c1-14-18(36-27(29)16-5-7-19-20(12-16)34-13-33-19)8-6-17-24(28)21(35-25(14)17)9-15-10-22(30-2)26(32-4)23(11-15)31-3/h5-12H,13H2,1-4H3/b21-9-
• InChIKey: YRBOKTPQGOAMIT-NKVSQWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164266635
• PubChem CID: 1793859

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.527351
• LogD (pH = 7.4): 4.527351
• Log P: 4.527351
• Molar Refractivity: 129.0469 cm^3
• Polarizability: 49.268562 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds