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

• ChemBase ID: 198627
• Molecular Formular: C29H24O8
• Molecular Mass: 500.49606
• Monoisotopic Mass: 500.14711773
• SMILES: c1(c(oc2c1cc(cc2)OCC)C)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)C
• InChI: InChI=1S/C29H24O8/c1-5-34-18-8-11-22-21(14-18)27(16(2)35-22)29(31)36-19-7-9-20-24(15-19)37-26(28(20)30)13-17-6-10-23(32-3)25(12-17)33-4/h6-15H,5H2,1-4H3/b26-13-
• InChIKey: WYEJJXHOCNVKBG-ZMFRSBBQSA-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-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164254537
• PubChem CID: 1752991

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.106189
• LogD (pH = 7.4): 5.106189
• Log P: 5.106189
• Molar Refractivity: 136.9782 cm^3
• Polarizability: 52.97008 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds