3-(4-chloro-3,5-dimethylphenoxymethyl)-5-(chloromethyl)-1,2,4-oxadiazole

• ChemBase ID: 86531
• Molecular Formular: C12H12Cl2N2O2
• Molecular Mass: 287.14188
• Monoisotopic Mass: 286.02758299
• SMILES: n1c(onc1COc1cc(c(c(c1)C)Cl)C)CCl
• Canonical SMILES: ClCc1onc(n1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C12H12Cl2N2O2/c1-7-3-9(4-8(2)12(7)14)17-6-10-15-11(5-13)18-16-10/h3-4H,5-6H2,1-2H3
• InChIKey: ZXEJDCREXXOYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3,5-dimethylphenoxymethyl)-5-(chloromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-chloro-3,5-dimethylphenoxymethyl)-5-(chloromethyl)-1,2,4-oxadiazole
• Synonyms: 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-(chloromethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD01567255
• PubChem SID: 162073647
• PubChem CID: 593254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1427617
• LogD (pH = 7.4): 4.1427617
• Log P: 4.1427617
• Molar Refractivity: 71.3417 cm^3
• Polarizability: 26.715347 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true