diethyl {[2-(2,4-dinitrophenyl)hydrazin-1-ylidene][3-(trifluoromethyl)phenyl]methyl}phosphonate

• ChemBase ID: 96497
• Molecular Formular: C18H18F3N4O7P
• Molecular Mass: 490.3270906
• Monoisotopic Mass: 490.08652023
• SMILES: P(=O)(/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1cccc(c1)C(F)(F)F)(OCC)OCC
• Canonical SMILES: CCOP(=O)(/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1cccc(c1)C(F)(F)F)OCC
• InChI: InChI=1S/C18H18F3N4O7P/c1-3-31-33(30,32-4-2)17(12-6-5-7-13(10-12)18(19,20)21)23-22-15-9-8-14(24(26)27)11-16(15)25(28)29/h5-11,22H,3-4H2,1-2H3
• InChIKey: SLXSBHJRVOBBGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[2-(2,4-dinitrophenyl)hydrazin-1-ylidene][3-(trifluoromethyl)phenyl]methyl}phosphonate
• IUPAC Traditional name: diethyl [2-(2,4-dinitrophenyl)hydrazin-1-ylidene][3-(trifluoromethyl)phenyl]methylphosphonate
• Synonyms: diethyl [2-(2,4-dinitrophenyl)-3-(trifluoromethyl)benzohydrazonoyl]phosphonate

Database IDs

• MDL Number: MFCD00221013
• PubChem SID: 162083146
• PubChem CID: 6075027

CALCULATED PROPERTIES

• Acid pKa: 6.8876357
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.116259
• LogD (pH = 7.4): 5.5357203
• Log P: 6.133287
• Molar Refractivity: 113.7117 cm^3
• Polarizability: 40.897427 Å^3
• Polar Surface Area: 151.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false