2-(2,4-dichlorophenyl)-4,5-dihydro-1,3-oxazole

• ChemBase ID: 84181
• Molecular Formular: C9H7Cl2NO
• Molecular Mass: 216.06398
• Monoisotopic Mass: 214.99046921
• SMILES: N1=C(c2ccc(cc2Cl)Cl)OCC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)C1=NCCO1
• InChI: InChI=1S/C9H7Cl2NO/c10-6-1-2-7(8(11)5-6)9-12-3-4-13-9/h1-2,5H,3-4H2
• InChIKey: SDFQWEXTYWGXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenyl)-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 2-(2,4-dichlorophenyl)-4,5-dihydro-1,3-oxazole
• Synonyms: 2-(2,4-dichlorophenyl)-4,5-dihydro-1,3-oxazole

Database IDs

• MDL Number: MFCD00098525
• PubChem SID: 162071297
• PubChem CID: 2781595

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.01636
• LogD (pH = 7.4): 3.0165555
• Log P: 3.0165582
• Molar Refractivity: 52.9466 cm^3
• Polarizability: 20.33669 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true