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

• ChemBase ID: 198913
• Molecular Formular: C33H24O7
• Molecular Mass: 532.53946
• Monoisotopic Mass: 532.15220311
• SMILES: c1(c(oc2c1cc(cc2)OCC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3cc(OC)ccc3)/O2)cc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1cccc(c1)OC)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C33H24O7/c1-3-37-23-13-15-27-26(18-23)30(32(40-27)21-9-5-4-6-10-21)33(35)38-24-12-14-25-28(19-24)39-29(31(25)34)17-20-8-7-11-22(16-20)36-2/h4-19H,3H2,1-2H3/b29-17-
• InChIKey: FXGNVIYSGXXEJZ-RHANQZHGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254823
• PubChem CID: 1803174

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.631525
• LogD (pH = 7.4): 6.631525
• Log P: 6.631525
• Molar Refractivity: 150.379 cm^3
• Polarizability: 59.659386 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds