ethyl 2-(4-methoxyphenyl)-5-(2-oxo-2-phenylethoxy)-1-benzofuran-3-carboxylate

• ChemBase ID: 192506
• Molecular Formular: C26H22O6
• Molecular Mass: 430.44928
• Monoisotopic Mass: 430.14163842
• SMILES: c1(c(oc2c1cc(OCC(=O)c1ccccc1)cc2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(OCC(=O)c1ccccc1)cc2)c1ccc(cc1)OC
• InChI: InChI=1S/C26H22O6/c1-3-30-26(28)24-21-15-20(31-16-22(27)17-7-5-4-6-8-17)13-14-23(21)32-25(24)18-9-11-19(29-2)12-10-18/h4-15H,3,16H2,1-2H3
• InChIKey: HQTBUXLAMUINDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methoxyphenyl)-5-(2-oxo-2-phenylethoxy)-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 2-(4-methoxyphenyl)-5-(2-oxo-2-phenylethoxy)-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164248416
• PubChem CID: 1050240

CALCULATED PROPERTIES

• Acid pKa: 16.690067
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9767604
• LogD (pH = 7.4): 4.9767604
• Log P: 4.9767604
• Molar Refractivity: 119.5148 cm^3
• Polarizability: 48.466057 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds