2,4-dichloro-6-{1-[2-(2,4,6-trichlorophenyl)hydrazin-1-ylidene]ethyl}phenyl 2-fluorobenzoate

• ChemBase ID: 95312
• Molecular Formular: C21H12Cl5FN2O2
• Molecular Mass: 520.5955832
• Monoisotopic Mass: 517.93254425
• SMILES: O(c1c(cc(cc1/C(=N\Nc1c(cc(cc1Cl)Cl)Cl)/C)Cl)Cl)C(=O)c1ccccc1F
• Canonical SMILES: Clc1cc(Cl)c(c(c1)/C(=N\Nc1c(Cl)cc(cc1Cl)Cl)/C)OC(=O)c1ccccc1F
• InChI: InChI=1S/C21H12Cl5FN2O2/c1-10(28-29-19-15(24)7-12(23)8-16(19)25)14-6-11(22)9-17(26)20(14)31-21(30)13-4-2-3-5-18(13)27/h2-9,29H,1H3
• InChIKey: JQIGDBYLCQXMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-{1-[2-(2,4,6-trichlorophenyl)hydrazin-1-ylidene]ethyl}phenyl 2-fluorobenzoate
• IUPAC Traditional name: 2,4-dichloro-6-{1-[2-(2,4,6-trichlorophenyl)hydrazin-1-ylidene]ethyl}phenyl 2-fluorobenzoate
• Synonyms: 2,4-dichloro-6-[2-(2,4,6-trichlorophenyl)ethanhydrazonoyl]phenyl 2-fluorobenzoate

Database IDs

• MDL Number: MFCD00116821
• PubChem SID: 162081962
• PubChem CID: 5709108

CALCULATED PROPERTIES

• Acid pKa: 13.61069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.469891
• LogD (pH = 7.4): 8.470072
• Log P: 8.4701185
• Molar Refractivity: 124.2418 cm^3
• Polarizability: 46.87923 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false