ethyl 7-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyloxy)-3-(2-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 191297
• Molecular Formular: C36H28O9
• Molecular Mass: 604.60212
• Monoisotopic Mass: 604.17333248
• SMILES: c1(c(oc2c1cc(cc2)OCC)c1ccccc1)C(=O)Oc1cc2oc(c(c(=O)c2cc1)c1c(OC)cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccccc1OC)OC(=O)c1c(oc2c1cc(OCC)cc2)c1ccccc1
• InChI: InChI=1S/C36H28O9/c1-4-41-22-16-18-28-26(19-22)31(33(44-28)21-11-7-6-8-12-21)35(38)43-23-15-17-25-29(20-23)45-34(36(39)42-5-2)30(32(25)37)24-13-9-10-14-27(24)40-3/h6-20H,4-5H2,1-3H3
• InChIKey: SESRUDJXUGIOLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyloxy)-3-(2-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 7-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyloxy)-3-(2-methoxyphenyl)-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164247207
• PubChem CID: 3513914

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.130481
• LogD (pH = 7.4): 7.130481
• Log P: 7.130481
• Molar Refractivity: 165.8959 cm^3
• Polarizability: 65.926384 Å^3
• Polar Surface Area: 110.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds