N-(4-acetamidophenyl)-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 218428
• Molecular Formular: C25H20N2O6
• Molecular Mass: 444.4361
• Monoisotopic Mass: 444.13213637
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)Nc1ccc(NC(=O)C)cc1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H20N2O6/c1-15(28)26-17-7-9-18(10-8-17)27-24(31)14-32-19-11-20(29)25-21(30)13-22(33-23(25)12-19)16-5-3-2-4-6-16/h2-13,29H,14H2,1H3,(H,26,28)(H,27,31)
• InChIKey: KOWUNORDDLYHFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetamidophenyl)-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(4-acetamidophenyl)-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164274338
• PubChem CID: 16408393

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.548669
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.3057592
• LogD (pH = 7.4): 3.2765985
• Log P: 3.306144
• Molar Refractivity: 124.6402 cm^3
• Polarizability: 45.921814 Å^3
• Polar Surface Area: 113.96 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds