(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

• ChemBase ID: 199132
• Molecular Formular: C34H26O8
• Molecular Mass: 562.56544
• Monoisotopic Mass: 562.16276779
• SMILES: c1(c(oc2c1cc(cc2)OCC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3cc(c(cc3)OC)OC)/O2)cc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C34H26O8/c1-4-39-22-12-15-26-25(18-22)31(33(42-26)21-8-6-5-7-9-21)34(36)40-23-11-13-24-28(19-23)41-30(32(24)35)17-20-10-14-27(37-2)29(16-20)38-3/h5-19H,4H2,1-3H3/b30-17-
• InChIKey: BWCCWHIDZUNHEN-LQNQUEJISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255042
• PubChem CID: 1754384

CALCULATED PROPERTIES

• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.4738536
• LogD (pH = 7.4): 6.4738536
• Log P: 6.4738536
• Molar Refractivity: 156.8422 cm^3
• Polarizability: 62.165295 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds