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

• ChemBase ID: 238639
• Molecular Formular: C11H10Cl2N2O3
• Molecular Mass: 289.1147
• Monoisotopic Mass: 288.00684755
• SMILES: n1c(noc1CCl)c1cc(c(c(c1)OC)OC)Cl
• Canonical SMILES: ClCc1onc(n1)c1cc(Cl)c(c(c1)OC)OC
• InChI: InChI=1S/C11H10Cl2N2O3/c1-16-8-4-6(3-7(13)10(8)17-2)11-14-9(5-12)18-15-11/h3-4H,5H2,1-2H3
• InChIKey: GSKBQRMMSODBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4,5-dimethoxyphenyl)-5-(chloromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(3-chloro-4,5-dimethoxyphenyl)-5-(chloromethyl)-1,2,4-oxadiazole
• Synonyms: 3-(3-chloro-4,5-dimethoxyphenyl)-5-(chloromethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD09051408
• PubChem SID: 164294549
• PubChem CID: 16778918

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1061797
• LogD (pH = 7.4): 3.1061797
• Log P: 3.1061797
• Molar Refractivity: 79.0103 cm^3
• Polarizability: 26.44523 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.399

Product Information

• Purity: 95%