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

• ChemBase ID: 232875
• Molecular Formular: C16H13FN2O4
• Molecular Mass: 316.2838232
• Monoisotopic Mass: 316.08593513
• SMILES: c1(cc(c(=O)n(c1)CCOC)C#N)C(=O)c1c(ccc(c1)F)O
• Canonical SMILES: COCCn1cc(cc(c1=O)C#N)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C16H13FN2O4/c1-23-5-4-19-9-11(6-10(8-18)16(19)22)15(21)13-7-12(17)2-3-14(13)20/h2-3,6-7,9,20H,4-5H2,1H3
• InChIKey: VZHOOWCPHABBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263179
• PubChem SID: 164288785
• PubChem CID: 2113343

CALCULATED PROPERTIES

• Acid pKa: 7.007156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6706446
• LogD (pH = 7.4): 1.151077
• Log P: 1.6838506
• Molar Refractivity: 81.0527 cm^3
• Polarizability: 29.717625 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.436

Product Information

• Purity: 95%