2,4-di-tert-butyl-6-[(E)-[(4-hydroxyphenyl)methylidene]amino]phenol

• ChemBase ID: 121754
• Molecular Formular: C21H27NO2
• Molecular Mass: 325.44458
• Monoisotopic Mass: 325.20417911
• SMILES: c1(c(c(/N=C/c2ccc(cc2)O)cc(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: Oc1ccc(cc1)/C=N/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C21H27NO2/c1-20(2,3)15-11-17(21(4,5)6)19(24)18(12-15)22-13-14-7-9-16(23)10-8-14/h7-13,23-24H,1-6H3/b22-13+
• InChIKey: AEWSVRCSLKOPOV-LPYMAVHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-di-tert-butyl-6-[(E)-[(4-hydroxyphenyl)methylidene]amino]phenol
• IUPAC Traditional name: 2,4-di-tert-butyl-6-[(E)-[(4-hydroxyphenyl)methylidene]amino]phenol
• Synonyms: (E)-2,4-di-tert-butyl-6-((4-hydroxybenzylidene)amino)phenol

Database IDs

• PubChem SID: 162216107
• PubChem CID: 5332291

CALCULATED PROPERTIES

• Acid pKa: 8.877573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.3302746
• LogD (pH = 7.4): 6.316239
• Log P: 6.3304887
• Molar Refractivity: 102.6812 cm^3
• Polarizability: 38.266117 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false