4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase ID: 283914
• Molecular Formular: C15H9FN2O3
• Molecular Mass: 284.2419632
• Monoisotopic Mass: 284.05972038
• SMILES: n1c(noc1c1ccc(cc1)F)c1ccc(C(=O)O)cc1
• Canonical SMILES: Fc1ccc(cc1)c1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H9FN2O3/c16-12-7-5-10(6-8-12)14-17-13(18-21-14)9-1-3-11(4-2-9)15(19)20/h1-8H,(H,19,20)
• InChIKey: WCGDWZAYLWCDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC Traditional name: 4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• Synonyms: 4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid

Database IDs

• MDL Number: MFCD20502018
• PubChem SID: 180669445
• PubChem CID: 24747214

CALCULATED PROPERTIES

• Acid pKa: 3.7223504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1411753
• LogD (pH = 7.4): 0.58818483
• Log P: 3.9193923
• Molar Refractivity: 94.6594 cm^3
• Polarizability: 28.00561 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293°C
• Hydrophobicity(logP): 3.666

Product Information

• Purity: 95%