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

C28H31N3O4 — CID 139203413

IUPAC2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/c2ccc([N+](=O)[O-])cc2/N=C/c2ccccc2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H31N3O4/c1-27(2,3)20-13-19(26(33)22(14-20)28(4,5)6)17-29-23-12-11-21(31(34)35)15-24(23)30-16-18-9-7-8-10-25(18)32/h7-17,32-33H,1-6H3/b29-17+,30-16+
InChIKeyGAPYDYZGIISCFW-FAPVJKTESA-N
MW473.57 g/mol
LogP7.10
Rot. Bonds5

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

2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol (PubChem CID 139203413) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol
PubChem CID139203413
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/c2ccc([N+](=O)[O-])cc2/N=C/c2ccccc2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H31N3O4/c1-27(2,3)20-13-19(26(33)22(14-20)28(4,5)6)17-29-23-12-11-21(31(34)35)15-24(23)30-16-18-9-7-8-10-25(18)32/h7-17,32-33H,1-6H3/b29-17+,30-16+
InChIKeyGAPYDYZGIISCFW-FAPVJKTESA-N
XLogP7.10
TPSA108.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)
CID 135423433
zinc;2,4-ditert-butyl-6-[[4-nitro-2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;ethanol
CID 139203412
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
2-[(2-amino-5-nitrophenyl)iminomethyl]phenol
CID 136877308
2,4-ditert-butyl-6-[(2,6-dimethyl-4-nitrophenyl)iminomethyl]phenol
CID 136591637
3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde
CID 175778675
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500
2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 5072766
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 136814264
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol (CID 139203413) is 2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol is CC(C)(C)c1cc(/C=N/c2ccc([N+](=O)[O-])cc2/N=C/c2ccccc2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol?
The InChIKey is GAPYDYZGIISCFW-FAPVJKTESA-N. The full InChI is InChI=1S/C28H31N3O4/c1-27(2,3)20-13-19(26(33)22(14-20)28(4,5)6)17-29-23-12-11-21(31(34)35)15-24(23)30-16-18-9-7-8-10-25(18)32/h7-17,32-33H,1-6H3/b29-17+,30-16+.
What are the key properties of 2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol?
2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol has a molecular weight of 473.57 g/mol, XLogP of 7.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[2-[(2-hydroxyphenyl)methylideneamino]-4-nitrophenyl]iminomethyl]phenol is sourced from PubChem (CID 139203413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).