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

• ChemBase ID: 121752
• Molecular Formular: C21H27NO2
• Molecular Mass: 325.44458
• Monoisotopic Mass: 325.20417911
• SMILES: c1(c(c(/N=C/c2c(O)cccc2)cc(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: Oc1ccccc1/C=N/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C21H27NO2/c1-20(2,3)15-11-16(21(4,5)6)19(24)17(12-15)22-13-14-9-7-8-10-18(14)23/h7-13,23-24H,1-6H3/b22-13+
• InChIKey: FYIGTRINSIJEDN-LPYMAVHISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216105
• PubChem CID: 5407423

CALCULATED PROPERTIES

• Acid pKa: 8.667657
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.330188
• LogD (pH = 7.4): 6.307549
• Log P: 6.3304887
• Molar Refractivity: 102.6812 cm^3
• Polarizability: 38.268505 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false