3-(2,6-dichlorophenyl)-5-methyl-4-{[2-(phenylmethylidene)hydrazin-1-ylidene]methyl}-1,2-oxazole

• ChemBase ID: 84370
• Molecular Formular: C18H13Cl2N3O
• Molecular Mass: 358.22132
• Monoisotopic Mass: 357.04356741
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C=N/N=C/c1ccccc1
• Canonical SMILES: Cc1onc(c1/C=N/N=C/c1ccccc1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H13Cl2N3O/c1-12-14(11-22-21-10-13-6-3-2-4-7-13)18(23-24-12)17-15(19)8-5-9-16(17)20/h2-11H,1H3
• InChIKey: HBLCBUKUOZOGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-5-methyl-4-{[2-(phenylmethylidene)hydrazin-1-ylidene]methyl}-1,2-oxazole
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-5-methyl-4-{[2-(phenylmethylidene)hydrazin-1-ylidene]methyl}-1,2-oxazole
• Synonyms: 3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxaldehyde N-(phenylmethylene)hydrazone

Database IDs

• MDL Number: MFCD02089940
• PubChem SID: 162071486
• PubChem CID: 9582365

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2455297
• LogD (pH = 7.4): 5.24553
• Log P: 5.24553
• Molar Refractivity: 98.7637 cm^3
• Polarizability: 37.50081 Å^3
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false