4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

• ChemBase ID: 4750
• Molecular Formular: C18H18Br2N2O3
• Molecular Mass: 470.15512
• Monoisotopic Mass: 467.96841645
• SMILES: CC(C)(C)c1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)N/N=C/c1cc(Br)c(c(c1O)Br)O
• InChI: InChI=1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+
• InChIKey: FVJUELRQTOWYRY-ZVBGSRNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
• IUPAC Traditional name: 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
• Synonyms: 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

Database IDs

• PubChem SID: 160968182; 99443568
• PubChem CID: 46937049

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.4415565
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.3917694
• LogD (pH = 7.4): 4.366444
• Log P: 5.4385657
• Molar Refractivity: 106.1088 cm^3
• Polarizability: 39.559822 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.7
• LOG S: -5.31
• Solubility (Water): 2.28e-03 g/l

DETAILS

DrugBank - DB07097

Drug information: experimental