N-(3-acetylphenyl)-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 217919
• Molecular Formular: C25H19NO6
• Molecular Mass: 429.42146
• Monoisotopic Mass: 429.12123733
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)Nc1cc(C(=O)C)ccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H19NO6/c1-15(27)17-8-5-9-18(10-17)26-24(30)14-31-19-11-20(28)25-21(29)13-22(32-23(25)12-19)16-6-3-2-4-7-16/h2-13,28H,14H2,1H3,(H,26,30)
• InChIKey: FJVJNRVEMYIXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164273829
• PubChem CID: 16407908

CALCULATED PROPERTIES

• Acid pKa: 8.548654
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.6256962
• LogD (pH = 7.4): 3.5965347
• Log P: 3.6260812
• Molar Refractivity: 120.18 cm^3
• Polarizability: 44.768276 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds