2,2,2-trichloro-N-{3-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]phenyl}acetamide

• ChemBase ID: 84375
• Molecular Formular: C17H9Cl5N2O2
• Molecular Mass: 450.53056
• Monoisotopic Mass: 447.91066594
• SMILES: n1c(c2c(cc(cc2)Cl)Cl)cc(c2cccc(c2)NC(=O)C(Cl)(Cl)Cl)o1
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1noc(c1)c1cccc(c1)NC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C17H9Cl5N2O2/c18-10-4-5-12(13(19)7-10)14-8-15(26-24-14)9-2-1-3-11(6-9)23-16(25)17(20,21)22/h1-8H,(H,23,25)
• InChIKey: RHQXKUULKKFZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-N-{3-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]phenyl}acetamide
• IUPAC Traditional name: 2,2,2-trichloro-N-{3-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]phenyl}acetamide
• Synonyms: 2,2,2-Trichloro-N-{3-[3-(2,4-dichlorophenyl)isoxazol-5-yl]phenyl}acetamide

Database IDs

• MDL Number: MFCD02089957
• PubChem SID: 162071491
• PubChem CID: 2781987

CALCULATED PROPERTIES

• Acid pKa: 11.935235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.13628
• LogD (pH = 7.4): 6.1362696
• Log P: 6.1362815
• Molar Refractivity: 107.2651 cm^3
• Polarizability: 42.43345 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful