[amino({3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl})methylidene]amino 3,5-dichlorobenzoate

• ChemBase ID: 96646
• Molecular Formular: C21H12Br2Cl3FN2O3
• Molecular Mass: 625.4969832
• Monoisotopic Mass: 621.82642751
• SMILES: N(=C(\c1cc(c(c(c1)Br)OCc1c(cccc1F)Cl)Br)/N)/OC(=O)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)C(=O)O/N=C(/c1cc(Br)c(c(c1)Br)OCc1c(F)cccc1Cl)\N
• InChI: InChI=1S/C21H12Br2Cl3FN2O3/c22-15-6-10(20(28)29-32-21(30)11-4-12(24)8-13(25)5-11)7-16(23)19(15)31-9-14-17(26)2-1-3-18(14)27/h1-8H,9H2,(H2,28,29)
• InChIKey: ADEDLKGPXKFAHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino({3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl})methylidene]amino 3,5-dichlorobenzoate
• IUPAC Traditional name: [amino({3,5-dibromo-4-[(2-chloro-6-fluorophenyl)methoxy]phenyl})methylidene]amino 3,5-dichlorobenzoate
• Synonyms: O1-(3,5-dichlorobenzoyl)-3,5-dibromo-4-[(2-chloro-6-fluorobenzyl)oxy]benzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00208582
• PubChem SID: 162083295
• PubChem CID: 9582353

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.141574
• LogD (pH = 7.4): 8.146678
• Log P: 8.146743
• Molar Refractivity: 129.8544 cm^3
• Polarizability: 49.673317 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false