5-(chloromethyl)-3-{4-[(4-chlorophenyl)methoxy]phenyl}-1,2,4-oxadiazole

• ChemBase ID: 84363
• Molecular Formular: C16H12Cl2N2O2
• Molecular Mass: 335.18468
• Monoisotopic Mass: 334.02758299
• SMILES: n1c(onc1c1ccc(cc1)OCc1ccc(cc1)Cl)CCl
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)OCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H12Cl2N2O2/c17-9-15-19-16(20-22-15)12-3-7-14(8-4-12)21-10-11-1-5-13(18)6-2-11/h1-8H,9-10H2
• InChIKey: JQXINYPZWYBYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-{4-[(4-chlorophenyl)methoxy]phenyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-{4-[(4-chlorophenyl)methoxy]phenyl}-1,2,4-oxadiazole
• Synonyms: 3-{4-[(4-chlorobenzyl)oxy]phenyl}-5-(chloromethyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 286841-02-9
• MDL Number: MFCD00831588
• PubChem SID: 162071479
• PubChem CID: 2781961

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.028105
• LogD (pH = 7.4): 5.028105
• Log P: 5.028105
• Molar Refractivity: 97.1597 cm^3
• Polarizability: 33.369244 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 90%