4-{[(4-chlorophenyl)(5-fluoro-2-hydroxyphenyl)methylidene]amino}butanamide

• ChemBase ID: 796754
• Molecular Formular: C17H16ClFN2O2
• Molecular Mass: 334.7725432
• Monoisotopic Mass: 334.08843366
• SMILES: C(=O)(CCCN=C(c1c(ccc(c1)F)O)c1ccc(cc1)Cl)N
• Canonical SMILES: NC(=O)CCCN=C(c1cc(F)ccc1O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)
• InChIKey: IBALRBWGSVJPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-chlorophenyl)(5-fluoro-2-hydroxyphenyl)methylidene]amino}butanamide
• IUPAC Traditional name: 4-{[(4-chlorophenyl)(5-fluoro-2-hydroxyphenyl)methylidene]amino}butanamide
• Synonyms: 4-(((4-Chlorophenyl)(5-fluoro-2-hydroxyphenyl)Methylene)aMino)butanaMide

Database IDs

• CAS Number: 62666-20-0

CALCULATED PROPERTIES

• Acid pKa: 8.500369
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.191123
• LogD (pH = 7.4): 3.2739046
• Log P: 3.3088324
• Molar Refractivity: 87.9506 cm^3
• Polarizability: 33.21229 Å^3
• Polar Surface Area: 75.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%