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

• ChemBase ID: 231494
• Molecular Formular: C20H13FN2O3
• Molecular Mass: 348.3272232
• Monoisotopic Mass: 348.09102051
• SMILES: c1(cn(c(=O)c(c1)C#N)Cc1ccccc1)C(=O)c1c(ccc(c1)F)O
• Canonical SMILES: N#Cc1cc(cn(c1=O)Cc1ccccc1)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C20H13FN2O3/c21-16-6-7-18(24)17(9-16)19(25)15-8-14(10-22)20(26)23(12-15)11-13-4-2-1-3-5-13/h1-9,12,24H,11H2
• InChIKey: MDGSKRBGKJNYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 1-benzyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile
• Synonyms: 1-Benzyl-5-(5-fluoro-2-hydroxy-benzoyl)-2-oxo-1,2-dihydro-pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD03973162
• PubChem SID: 164287404
• PubChem CID: 2414366

CALCULATED PROPERTIES

• Acid pKa: 7.0071177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4420922
• LogD (pH = 7.4): 2.9224992
• Log P: 3.4552991
• Molar Refractivity: 94.6218 cm^3
• Polarizability: 34.835915 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.118

Product Information

• Purity: 95%