2,4-di-tert-butyl-6-[(E)-[(2-hydroxy-3-methoxyphenyl)methylidene]amino]phenol

• ChemBase ID: 121770
• Molecular Formular: C22H29NO3
• Molecular Mass: 355.47056
• Monoisotopic Mass: 355.21474379
• SMILES: c1(c(c(/N=C/c2c(c(OC)ccc2)O)cc(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: COc1cccc(c1O)/C=N/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C22H29NO3/c1-21(2,3)15-11-16(22(4,5)6)20(25)17(12-15)23-13-14-9-8-10-18(26-7)19(14)24/h8-13,24-25H,1-7H3/b23-13+
• InChIKey: LDDVWSFLGVJYJN-YDZHTSKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-di-tert-butyl-6-[(E)-[(2-hydroxy-3-methoxyphenyl)methylidene]amino]phenol
• IUPAC Traditional name: 2,4-di-tert-butyl-6-[(E)-[(2-hydroxy-3-methoxyphenyl)methylidene]amino]phenol
• Synonyms: (E)-2,4-di-tert-butyl-6-((2-hydroxy-3-methoxybenzylidene)amino)phenol

Database IDs

• PubChem SID: 162216123
• PubChem CID: 5898806

CALCULATED PROPERTIES

• Acid pKa: 8.948844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.1726594
• LogD (pH = 7.4): 6.1607184
• Log P: 6.172817
• Molar Refractivity: 109.1444 cm^3
• Polarizability: 40.771217 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

InterBioScreen - BB_SC-2606

Z/E (5:1)