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

• ChemBase ID: 233865
• Molecular Formular: C16H11FN2O3
• Molecular Mass: 298.2685432
• Monoisotopic Mass: 298.07537044
• SMILES: c1(cc(c(=O)n(c1)CC=C)C#N)C(=O)c1c(ccc(c1)F)O
• Canonical SMILES: C=CCn1cc(cc(c1=O)C#N)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C16H11FN2O3/c1-2-5-19-9-11(6-10(8-18)16(19)22)15(21)13-7-12(17)3-4-14(13)20/h2-4,6-7,9,20H,1,5H2
• InChIKey: LZVGZKBKWHGNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1-(prop-2-en-1-yl)pyridine-3-carbonitrile
• Synonyms: 1-allyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD03984065
• PubChem SID: 164289775
• PubChem CID: 2368734

CALCULATED PROPERTIES

• Acid pKa: 7.0071216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.448869
• LogD (pH = 7.4): 1.9292786
• Log P: 2.462076
• Molar Refractivity: 79.1719 cm^3
• Polarizability: 28.72612 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.124

Product Information

• Purity: 95%