2-chloro-4-[3-(3-chlorophenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase ID: 86755
• Molecular Formular: C14H9Cl2N3O2
• Molecular Mass: 322.14616
• Monoisotopic Mass: 321.0071819
• SMILES: n1c(c2ccnc(c2)Cl)onc1COc1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)OCc1noc(n1)c1ccnc(c1)Cl
• InChI: InChI=1S/C14H9Cl2N3O2/c15-10-2-1-3-11(7-10)20-8-13-18-14(21-19-13)9-4-5-17-12(16)6-9/h1-7H,8H2
• InChIKey: VJMKPLMVVUOOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[3-(3-chlorophenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC Traditional name: 2-chloro-4-[3-(3-chlorophenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• Synonyms: 3-[(3-chlorophenoxy)methyl]-5-(2-chloro-4-pyridyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00833094
• PubChem SID: 162073871
• PubChem CID: 2800129

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0331273
• LogD (pH = 7.4): 4.033128
• Log P: 4.033128
• Molar Refractivity: 90.8762 cm^3
• Polarizability: 30.800446 Å^3
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true