2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-oxadiazole

• ChemBase ID: 79169
• Molecular Formular: C18H16ClN3O3
• Molecular Mass: 357.79094
• Monoisotopic Mass: 357.08801907
• SMILES: o1c(nnc1c1ccc(cc1)C(C)(C)C)c1cc(ccc1Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(cc1c1nnc(o1)c1ccc(cc1)C(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C18H16ClN3O3/c1-18(2,3)12-6-4-11(5-7-12)16-20-21-17(25-16)14-10-13(22(23)24)8-9-15(14)19/h4-10H,1-3H3
• InChIKey: YXXGPTDCYCVDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-oxadiazole
• Synonyms: 2-(4-tert-Butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD00117794
• PubChem SID: 162043932
• PubChem CID: 2774779

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0933113
• LogD (pH = 7.4): 5.0933113
• Log P: 5.0933113
• Molar Refractivity: 117.9822 cm^3
• Polarizability: 37.039165 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant