4-chloro-N-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}aniline

• ChemBase ID: 84367
• Molecular Formular: C17H11Cl3N2O
• Molecular Mass: 365.64104
• Monoisotopic Mass: 363.99369602
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C=N/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/N=C/c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H11Cl3N2O/c1-10-13(9-21-12-7-5-11(18)6-8-12)17(22-23-10)16-14(19)3-2-4-15(16)20/h2-9H,1H3
• InChIKey: WGILGXIYQPRWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}aniline
• IUPAC Traditional name: 4-chloro-N-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}aniline
• Synonyms: 4-chloro-N-{[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methylene}aniline

Database IDs

• MDL Number: MFCD02089938
• PubChem SID: 162071483
• PubChem CID: 2781969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.256811
• LogD (pH = 7.4): 6.256823
• Log P: 6.256823
• Molar Refractivity: 97.1579 cm^3
• Polarizability: 36.800735 Å^3
• Polar Surface Area: 38.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false