2-{[4-methyl-3-(3-methylbutyl)-2-oxo-2H-chromen-7-yl]oxy}-N-(3-nitrophenyl)acetamide

• ChemBase ID: 189386
• Molecular Formular: C23H24N2O6
• Molecular Mass: 424.44646
• Monoisotopic Mass: 424.1634365
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)Nc1cc([N+](=O)[O-])ccc1)CCC(C)C
• Canonical SMILES: CC(CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)Nc1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C23H24N2O6/c1-14(2)7-9-20-15(3)19-10-8-18(12-21(19)31-23(20)27)30-13-22(26)24-16-5-4-6-17(11-16)25(28)29/h4-6,8,10-12,14H,7,9,13H2,1-3H3,(H,24,26)
• InChIKey: FQACDYZATFOHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-methyl-3-(3-methylbutyl)-2-oxo-2H-chromen-7-yl]oxy}-N-(3-nitrophenyl)acetamide
• IUPAC Traditional name: 2-{[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxy}-N-(3-nitrophenyl)acetamide

Database IDs

• PubChem SID: 164245296
• PubChem CID: 1795350

CALCULATED PROPERTIES

• Acid pKa: 12.285621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7936277
• LogD (pH = 7.4): 4.7936225
• Log P: 4.7936277
• Molar Refractivity: 116.6891 cm^3
• Polarizability: 43.78478 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds