4-chloro-N'-(2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetyl)benzohydrazide

• ChemBase ID: 82693
• Molecular Formular: C19H15Cl3N4O3
• Molecular Mass: 453.7064
• Monoisotopic Mass: 452.0209734
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccccc1OCC(=O)NNC(=O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(NNC(=O)c1ccc(cc1)Cl)COc1ccccc1Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C19H15Cl3N4O3/c20-14-7-5-12(6-8-14)19(28)25-24-16(27)10-29-15-4-2-1-3-13(15)9-26-11-23-17(21)18(26)22/h1-8,11H,9-10H2,(H,24,27)(H,25,28)
• InChIKey: GZTYRKWDIQJFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N'-(2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetyl)benzohydrazide
• IUPAC Traditional name: 4-chloro-N'-(2-{2-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy}acetyl)benzohydrazide
• Synonyms: N'1-(4-chlorobenzoyl)-2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}ethanohydrazide

Database IDs

• MDL Number: MFCD00111610
• PubChem SID: 162069812
• PubChem CID: 2778959

CALCULATED PROPERTIES

• Acid pKa: 7.9936585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.325602
• LogD (pH = 7.4): 3.242158
• Log P: 3.3283412
• Molar Refractivity: 111.9053 cm^3
• Polarizability: 42.3967 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true