[amino({3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl})methylidene]amino 2-chlorobenzoate

• ChemBase ID: 82403
• Molecular Formular: C18H13Cl3N4O2
• Molecular Mass: 423.68042
• Monoisotopic Mass: 422.01040872
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1cccc(c1)/C(=N/OC(=O)c1c(cccc1)Cl)/N
• Canonical SMILES: N/C(=N\OC(=O)c1ccccc1Cl)/c1cccc(c1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C18H13Cl3N4O2/c19-14-7-2-1-6-13(14)18(26)27-24-17(22)12-5-3-4-11(8-12)9-25-10-23-15(20)16(25)21/h1-8,10H,9H2,(H2,22,24)
• InChIKey: RWIBMUAQBVRYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino({3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl})methylidene]amino 2-chlorobenzoate
• IUPAC Traditional name: [amino({3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl})methylidene]amino 2-chlorobenzoate
• Synonyms: O1-(2-chlorobenzoyl)-3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]benzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00106613
• PubChem SID: 162069522
• PubChem CID: 9582205

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6532626
• LogD (pH = 7.4): 4.664457
• Log P: 4.664601
• Molar Refractivity: 106.8431 cm^3
• Polarizability: 40.223515 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true