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

• ChemBase ID: 200269
• Molecular Formular: C26H20O9
• Molecular Mass: 476.4316
• Monoisotopic Mass: 476.11073222
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C26H20O9/c1-29-19-12-22(31-3)21(30-2)9-15(19)10-24-25(27)17-6-5-16(11-20(17)35-24)34-26(28)14-4-7-18-23(8-14)33-13-32-18/h4-12H,13H2,1-3H3/b24-10-
• InChIKey: RUXMJJUFVBQFGF-VROXFSQNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256179
• PubChem CID: 1757434

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.0139294
• LogD (pH = 7.4): 4.0139294
• Log P: 4.0139294
• Molar Refractivity: 124.0057 cm^3
• Polarizability: 47.507133 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