diethyl [(2,4-dichlorophenyl)[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl]phosphonate

• ChemBase ID: 86148
• Molecular Formular: C17H17Cl2N4O7P
• Molecular Mass: 491.219241
• Monoisotopic Mass: 490.02119089
• SMILES: P(=O)(/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1ccc(cc1Cl)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=O)(/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1ccc(cc1Cl)Cl)OCC
• InChI: InChI=1S/C17H17Cl2N4O7P/c1-3-29-31(28,30-4-2)17(13-7-5-11(18)9-14(13)19)21-20-15-8-6-12(22(24)25)10-16(15)23(26)27/h5-10,20H,3-4H2,1-2H3
• InChIKey: CXQHWBYGAXQLIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(2,4-dichlorophenyl)[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl]phosphonate
• IUPAC Traditional name: diethyl (2,4-dichlorophenyl)[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methylphosphonate
• Synonyms: diethyl [2,4-dichloro-2-(2,4-dinitrophenyl)benzohydrazonoyl]phosphonate

Database IDs

• MDL Number: MFCD00221005
• PubChem SID: 162073264
• PubChem CID: 6048594

CALCULATED PROPERTIES

• Acid pKa: 6.504423
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.3433294
• LogD (pH = 7.4): 5.5076303
• Log P: 6.3833394
• Molar Refractivity: 117.3476 cm^3
• Polarizability: 43.47877 Å^3
• Polar Surface Area: 151.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false