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

• ChemBase ID: 233772
• Molecular Formular: C17H15FN2O4
• Molecular Mass: 330.3104032
• Monoisotopic Mass: 330.10158519
• SMILES: c1(cc(c(=O)n(c1)CCCOC)C#N)C(=O)c1c(ccc(c1)F)O
• Canonical SMILES: COCCCn1cc(cc(c1=O)C#N)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C17H15FN2O4/c1-24-6-2-5-20-10-12(7-11(9-19)17(20)23)16(22)14-8-13(18)3-4-15(14)21/h3-4,7-8,10,21H,2,5-6H2,1H3
• InChIKey: LWAGZSKYCAVQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263210
• PubChem SID: 164289682
• PubChem CID: 2113410

CALCULATED PROPERTIES

• Acid pKa: 7.00717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7306048
• LogD (pH = 7.4): 1.2110468
• Log P: 1.7438103
• Molar Refractivity: 85.9181 cm^3
• Polarizability: 31.541746 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.628

Product Information

• Purity: 95%