5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1-(propan-2-yl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 232872
• Molecular Formular: C16H13FN2O3
• Molecular Mass: 300.2844232
• Monoisotopic Mass: 300.09102051
• SMILES: c1(cn(c(=O)c(c1)C#N)C(C)C)C(=O)c1c(ccc(c1)F)O
• Canonical SMILES: N#Cc1cc(cn(c1=O)C(C)C)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C16H13FN2O3/c1-9(2)19-8-11(5-10(7-18)16(19)22)15(21)13-6-12(17)3-4-14(13)20/h3-6,8-9,20H,1-2H3
• InChIKey: SLZMHDGSKXQLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1-(propan-2-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-(5-fluoro-2-hydroxybenzoyl)-1-isopropyl-2-oxopyridine-3-carbonitrile
• Synonyms: 5-(5-fluoro-2-hydroxybenzoyl)-1-isopropyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD05263187
• PubChem SID: 164288782
• PubChem CID: 2113359

CALCULATED PROPERTIES

• Acid pKa: 7.007131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4910023
• LogD (pH = 7.4): 1.9714183
• Log P: 2.504209
• Molar Refractivity: 79.1766 cm^3
• Polarizability: 28.975115 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%