4-[5-(4-fluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde

• ChemBase ID: 33482
• Molecular Formular: C16H11FN2O3
• Molecular Mass: 298.2685432
• Monoisotopic Mass: 298.07537044
• SMILES: n1c(noc1COc1ccc(F)cc1)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)c1noc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C16H11FN2O3/c17-13-5-7-14(8-6-13)21-10-15-18-16(19-22-15)12-3-1-11(9-20)2-4-12/h1-9H,10H2
• InChIKey: XZJLMZOZEIIUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-fluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
• IUPAC Traditional name: 4-[5-(4-fluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
• Synonyms: 4-{5-[(4-Fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}benzaldehyde

Database IDs

• MDL Number: MFCD12026823
• PubChem SID: 160996789
• PubChem CID: 25219236

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6998546
• LogD (pH = 7.4): 3.6998546
• Log P: 3.6998546
• Molar Refractivity: 89.2884 cm^3
• Polarizability: 29.414999 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false