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

• ChemBase ID: 202019
• Molecular Formular: C30H26O9
• Molecular Mass: 530.52204
• Monoisotopic Mass: 530.15768241
• SMILES: c1(c(oc2c1cc(cc2)OCC)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3cc(c(c(c3)OC)OC)OC)/O2)cc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C3=O)c(o2)C
• InChI: InChI=1S/C30H26O9/c1-6-36-18-8-10-22-21(14-18)27(16(2)37-22)30(32)38-19-7-9-20-23(15-19)39-24(28(20)31)11-17-12-25(33-3)29(35-5)26(13-17)34-4/h7-15H,6H2,1-5H3/b24-11-
• InChIKey: IDLCKXNMEWODFW-MYKKPKGFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257929
• PubChem CID: 1762832

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.9485173
• LogD (pH = 7.4): 4.9485173
• Log P: 4.9485173
• Molar Refractivity: 143.4414 cm^3
• Polarizability: 55.500298 Å^3
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds