3-(2,6-dichlorophenyl)-5-methyl-N-(triphenyl-$l^{5}-phosphanylidene)-1,2-oxazole-4-carboxamide

• ChemBase ID: 86267
• Molecular Formular: C29H21Cl2N2O2P
• Molecular Mass: 531.369001
• Monoisotopic Mass: 530.07176991
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1onc(c1C(=O)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C29H21Cl2N2O2P/c1-20-26(28(32-35-20)27-24(30)18-11-19-25(27)31)29(34)33-36(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-19H,1H3
• InChIKey: LIRGNZYNAGBLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-5-methyl-N-(triphenyl-$l^{5}-phosphanylidene)-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-5-methyl-N-(triphenyl-$l^{5}-phosphanylidene)-1,2-oxazole-4-carboxamide
• Synonyms: 3-(2,6-dichlorophenyl)-5-methyl-N-(triphenyl-lambda~5~-phosphanylidene)isoxazole-4-carboxamide

Database IDs

• MDL Number: MFCD01314432
• PubChem SID: 162073383
• PubChem CID: 2798257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.095099
• LogD (pH = 7.4): 8.0951
• Log P: 8.0951
• Molar Refractivity: 146.1248 cm^3
• Polarizability: 57.354416 Å^3
• Polar Surface Area: 55.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false