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

• ChemBase ID: 199165
• Molecular Formular: C33H24O8
• Molecular Mass: 548.53886
• Monoisotopic Mass: 548.14711773
• SMILES: c1(c(oc2c1cc(cc2)OC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3cc(c(cc3)OC)OC)/O2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C33H24O8/c1-36-21-11-14-25-24(17-21)30(32(41-25)20-7-5-4-6-8-20)33(35)39-22-10-12-23-27(18-22)40-29(31(23)34)16-19-9-13-26(37-2)28(15-19)38-3/h4-18H,1-3H3/b29-16-
• InChIKey: DVSXCZDOVWGGJQ-MWLSYYOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255075
• PubChem CID: 1754502

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.117046
• LogD (pH = 7.4): 6.117046
• Log P: 6.117046
• Molar Refractivity: 152.0936 cm^3
• Polarizability: 60.321888 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