2-chloro-8-methyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)quinoline

• ChemBase ID: 37072
• Molecular Formular: C18H12ClN3O
• Molecular Mass: 321.76038
• Monoisotopic Mass: 321.0668897
• SMILES: c1cc(c2c(c1)cc(c(n2)Cl)c1noc(n1)c1ccccc1)C
• Canonical SMILES: Clc1nc2c(cc1c1noc(n1)c1ccccc1)cccc2C
• InChI: InChI=1S/C18H12ClN3O/c1-11-6-5-9-13-10-14(16(19)20-15(11)13)17-21-18(23-22-17)12-7-3-2-4-8-12/h2-10H,1H3
• InChIKey: YIBLLXKWKFVACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-8-methyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)quinoline
• IUPAC Traditional name: 2-chloro-8-methyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)quinoline
• Synonyms: 2-Chloro-8-methyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)quinoline

Database IDs

• MDL Number: MFCD12028082
• PubChem SID: 161000379
• PubChem CID: 25220447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.711929
• LogD (pH = 7.4): 5.7119293
• Log P: 5.7119293
• Molar Refractivity: 112.0154 cm^3
• Polarizability: 36.349754 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false