2-(2,4-dichlorophenyl)-5-{1-[4-(2-methylpropyl)phenyl]ethyl}-1,3,4-oxadiazole

• ChemBase ID: 86293
• Molecular Formular: C20H20Cl2N2O
• Molecular Mass: 375.2916
• Monoisotopic Mass: 374.09526863
• SMILES: o1c(nnc1c1ccc(cc1Cl)Cl)C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(c1nnc(o1)c1ccc(cc1Cl)Cl)C)C
• InChI: InChI=1S/C20H20Cl2N2O/c1-12(2)10-14-4-6-15(7-5-14)13(3)19-23-24-20(25-19)17-9-8-16(21)11-18(17)22/h4-9,11-13H,10H2,1-3H3
• InChIKey: SMPAHYZGHOIXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenyl)-5-{1-[4-(2-methylpropyl)phenyl]ethyl}-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(2,4-dichlorophenyl)-5-{1-[4-(2-methylpropyl)phenyl]ethyl}-1,3,4-oxadiazole
• Synonyms: 2-(2,4-dichlorophenyl)-5-[1-(4-isobutylphenyl)ethyl]-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD01764932
• PubChem SID: 162073409
• PubChem CID: 2798393

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.377514
• LogD (pH = 7.4): 6.377514
• Log P: 6.377514
• Molar Refractivity: 114.2237 cm^3
• Polarizability: 39.95326 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false