3-{4-[(4-chlorophenyl)methoxy]phenyl}-5-(trichloromethyl)-1,2,4-oxadiazole

• ChemBase ID: 84365
• Molecular Formular: C16H10Cl4N2O2
• Molecular Mass: 404.0748
• Monoisotopic Mass: 401.94963829
• SMILES: n1c(C(Cl)(Cl)Cl)onc1c1ccc(cc1)OCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)COc1ccc(cc1)c1noc(n1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C16H10Cl4N2O2/c17-12-5-1-10(2-6-12)9-23-13-7-3-11(4-8-13)14-21-15(24-22-14)16(18,19)20/h1-8H,9H2
• InChIKey: WQOXROJPYQKPDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4-chlorophenyl)methoxy]phenyl}-5-(trichloromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-{4-[(4-chlorophenyl)methoxy]phenyl}-5-(trichloromethyl)-1,2,4-oxadiazole
• Synonyms: 3-{4-[(4-chlorobenzyl)oxy]phenyl}-5-(trichloromethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00831590
• PubChem SID: 162071481
• PubChem CID: 2781965

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1593084
• LogD (pH = 7.4): 6.1593084
• Log P: 6.1593084
• Molar Refractivity: 107.9211 cm^3
• Polarizability: 37.162388 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false