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

• ChemBase ID: 199141
• Molecular Formular: C31H22O7
• Molecular Mass: 506.50218
• Monoisotopic Mass: 506.13655304
• SMILES: c1(c(oc2c1cc(cc2)OCC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3oc(cc3)C)/O2)cc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccc(o1)C)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C31H22O7/c1-3-34-20-12-14-25-24(15-20)28(30(38-25)19-7-5-4-6-8-19)31(33)36-22-11-13-23-26(16-22)37-27(29(23)32)17-21-10-9-18(2)35-21/h4-17H,3H2,1-2H3/b27-17-
• InChIKey: ILUXDSOKWJBPSU-PKAZHMFMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255051
• PubChem CID: 1754420

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.049004
• LogD (pH = 7.4): 6.049004
• Log P: 6.049004
• Molar Refractivity: 141.4564 cm^3
• Polarizability: 55.760807 Å^3
• Polar Surface Area: 88.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds