N'-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]-6-nitro-2H-1,3-benzodioxole-5-carbohydrazide

• ChemBase ID: 128024
• Molecular Formular: C23H27N3O6
• Molecular Mass: 441.47698
• Monoisotopic Mass: 441.1899856
• SMILES: Oc1c(C(C)(C)C)cc(cc1C(C)(C)C)/C=N/NC(=O)c1cc2OCOc2cc1[N+](=O)[O-]
• Canonical SMILES: O=C(c1cc2OCOc2cc1[N+](=O)[O-])N/N=C/c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C23H27N3O6/c1-22(2,3)15-7-13(8-16(20(15)27)23(4,5)6)11-24-25-21(28)14-9-18-19(32-12-31-18)10-17(14)26(29)30/h7-11,27H,12H2,1-6H3,(H,25,28)
• InChIKey: XEYZVZBNMMRXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]-6-nitro-2H-1,3-benzodioxole-5-carbohydrazide
• IUPAC Traditional name: N'-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]-6-nitro-2H-1,3-benzodioxole-5-carbohydrazide
• Synonyms: LASSBio-881

Database IDs

• PubChem SID: 162222340
• PubChem CID: 16721055
• Wikipedia Title: LASSBio-881

CALCULATED PROPERTIES

• Acid pKa: 8.646502
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 5.3125973
• LogD (pH = 7.4): 5.291651
• Log P: 5.3128996
• Molar Refractivity: 120.6398 cm^3
• Polarizability: 44.87497 Å^3
• Polar Surface Area: 125.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false