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

• ChemBase ID: 198557
• 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/c3c(ccc(c3)OC)OC)/O2)cc1
• Canonical SMILES: COc1ccc(c(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1c(oc2c1cc(OC)cc2)c1ccccc1)OC
• InChI: InChI=1S/C33H24O8/c1-36-21-10-13-26(38-3)20(15-21)16-29-31(34)24-12-9-23(18-28(24)40-29)39-33(35)30-25-17-22(37-2)11-14-27(25)41-32(30)19-7-5-4-6-8-19/h4-18H,1-3H3/b29-16-
• InChIKey: IHCJRRWQVIGZBY-MWLSYYOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254467
• PubChem CID: 1802713

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: 60.32176 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