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

• ChemBase ID: 198097
• Molecular Formular: C23H16N2O6
• Molecular Mass: 416.38294
• Monoisotopic Mass: 416.10083624
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1ccc([N+](=O)[O-])cc1)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C23H16N2O6/c26-22(24-16-6-8-17(9-7-16)25(28)29)14-30-18-10-11-19-20(15-4-2-1-3-5-15)13-23(27)31-21(19)12-18/h1-13H,14H2,(H,24,26)
• InChIKey: ONALBBWBNLPCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254007
• PubChem CID: 5132694

CALCULATED PROPERTIES

• Acid pKa: 12.21423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9111562
• LogD (pH = 7.4): 3.91115
• Log P: 3.9111564
• Molar Refractivity: 123.2511 cm^3
• Polarizability: 42.316666 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds