3-(chloromethyl)-5-(3-methoxy-4-propoxyphenyl)-1,2,4-oxadiazole

• ChemBase ID: 279699
• Molecular Formular: C13H15ClN2O3
• Molecular Mass: 282.7228
• Monoisotopic Mass: 282.07712003
• SMILES: n1c(onc1CCl)c1cc(c(cc1)OCCC)OC
• Canonical SMILES: CCCOc1ccc(cc1OC)c1onc(n1)CCl
• InChI: InChI=1S/C13H15ClN2O3/c1-3-6-18-10-5-4-9(7-11(10)17-2)13-15-12(8-14)16-19-13/h4-5,7H,3,6,8H2,1-2H3
• InChIKey: QPQAGPKRDBBALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444790
• PubChem SID: 164335609
• PubChem CID: 16228227

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3849847
• LogD (pH = 7.4): 3.3849847
• Log P: 3.3849847
• Molar Refractivity: 83.3523 cm^3
• Polarizability: 28.140184 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.962

Product Information

• Purity: 95%