2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol

C23H30N2O3 — CID 136591637

IUPAC2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol
SMILESCc1cc([N+](=O)[O-])cc(C)c1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H30N2O3/c1-14-9-18(25(27)28)10-15(2)20(14)24-13-16-11-17(22(3,4)5)12-19(21(16)26)23(6,7)8/h9-13,26H,1-8H3/b24-13+
InChIKeyLQHYWIQPTPBTCQ-ZMOGYAJESA-N
MW382.50 g/mol
LogP6.26
Rot. Bonds3

About 2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol

2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol (PubChem CID 136591637) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol
PubChem CID136591637
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol
SMILESCc1cc([N+](=O)[O-])cc(C)c1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H30N2O3/c1-14-9-18(25(27)28)10-15(2)20(14)24-13-16-11-17(22(3,4)5)12-19(21(16)26)23(6,7)8/h9-13,26H,1-8H3/b24-13+
InChIKeyLQHYWIQPTPBTCQ-ZMOGYAJESA-N
XLogP6.26
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol
CID 139203413
bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)
CID 135423433
[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]aluminum(2+)
CID 173083776
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 136814264
potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-methylpropanoate
CID 156678583
2-tert-butyl-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188
chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion
CID 136631894
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol;ethane;toluene
CID 143795526
2-tert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]-4-methoxyphenol
CID 137088814

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol (CID 136591637) is 2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol is Cc1cc([N+](=O)[O-])cc(C)c1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol?
The InChIKey is LQHYWIQPTPBTCQ-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H30N2O3/c1-14-9-18(25(27)28)10-15(2)20(14)24-13-16-11-17(22(3,4)5)12-19(21(16)26)23(6,7)8/h9-13,26H,1-8H3/b24-13+.
What are the key properties of 2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol?
2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol has a molecular weight of 382.50 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol is sourced from PubChem (CID 136591637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).