4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2-(3,4-dimethoxyphenyl)quinoline

• ChemBase ID: 233378
• Molecular Formular: C20H16ClN3O3
• Molecular Mass: 381.81234
• Monoisotopic Mass: 381.08801907
• SMILES: c1(nnc(o1)CCl)c1cc(nc2c1cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2ccccc2c(c1)c1nnc(o1)CCl
• InChI: InChI=1S/C20H16ClN3O3/c1-25-17-8-7-12(9-18(17)26-2)16-10-14(20-24-23-19(11-21)27-20)13-5-3-4-6-15(13)22-16/h3-10H,11H2,1-2H3
• InChIKey: BYSLZCJOKOYXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2-(3,4-dimethoxyphenyl)quinoline
• IUPAC Traditional name: 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2-(3,4-dimethoxyphenyl)quinoline
• Synonyms: 4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2-(3,4-dimethoxyphenyl)quinoline

Database IDs

• MDL Number: MFCD05262971
• PubChem SID: 164289288
• PubChem CID: 2113079

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5152311
• LogD (pH = 7.4): 3.5152519
• Log P: 3.515252
• Molar Refractivity: 112.891 cm^3
• Polarizability: 41.984085 Å^3
• Polar Surface Area: 70.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.015

Product Information

• Purity: 95%