2-{[3-(4-fluorophenyl)-2-oxo-2H-chromen-7-yl]oxy}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]acetamide

• ChemBase ID: 219977
• Molecular Formular: C23H24FNO5
• Molecular Mass: 413.4387632
• Monoisotopic Mass: 413.16385109
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)N[C@@H](CC(C)C)CO)cc2)c1ccc(cc1)F
• Canonical SMILES: OC[C@@H](NC(=O)COc1ccc2c(c1)oc(=O)c(c2)c1ccc(cc1)F)CC(C)C
• InChI: InChI=1S/C23H24FNO5/c1-14(2)9-18(12-26)25-22(27)13-29-19-8-5-16-10-20(23(28)30-21(16)11-19)15-3-6-17(24)7-4-15/h3-8,10-11,14,18,26H,9,12-13H2,1-2H3,(H,25,27)/t18-/m0/s1
• InChIKey: DFXUIJUHVNFCCG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-fluorophenyl)-2-oxo-2H-chromen-7-yl]oxy}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]acetamide
• IUPAC Traditional name: 2-{[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]acetamide

Database IDs

• PubChem SID: 164275887
• PubChem CID: 17571843

CALCULATED PROPERTIES

• Acid pKa: 13.279552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.311778
• LogD (pH = 7.4): 3.3117776
• Log P: 3.311778
• Molar Refractivity: 109.8685 cm^3
• Polarizability: 42.283268 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds