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

• ChemBase ID: 33488
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: n1c(noc1COc1ccccc1)c1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)c1noc(n1)COc1ccccc1
• InChI: InChI=1S/C16H12N2O3/c19-10-12-5-4-6-13(9-12)16-17-15(21-18-16)11-20-14-7-2-1-3-8-14/h1-10H,11H2
• InChIKey: LYGAWYUALHLDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
• IUPAC Traditional name: 3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
• Synonyms: 3-[5-(Phenoxymethyl)-1,2,4-oxadiazol-3-yl]-benzaldehyde

Database IDs

• MDL Number: MFCD12026829
• PubChem SID: 160996795
• PubChem CID: 25219242

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5528839
• LogD (pH = 7.4): 3.5528839
• Log P: 3.5528839
• Molar Refractivity: 89.072 cm^3
• Polarizability: 29.719187 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