5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide

C27H36BrNO3 — CID 176884477

IUPAC5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide
SMILESCc1c(Br)cc(C(C)(C)C)c(O)c1C(=O)/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36BrNO3/c1-15-20(28)13-19(27(8,9)10)23(31)21(15)24(32)29-14-16-11-17(25(2,3)4)22(30)18(12-16)26(5,6)7/h11-14,30-31H,1-10H3/b29-14+
InChIKeyBUUFNPYLRGIVOI-IPPBACCNSA-N
MW502.49 g/mol
LogP7.32
Rot. Bonds2

About 5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide

5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide (PubChem CID 176884477) has the molecular formula C27H36BrNO3 and a molecular weight of 502.49 g/mol. Its IUPAC name is 5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide.

Molecular Properties

Compound Name5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide
PubChem CID176884477
Molecular FormulaC27H36BrNO3
Molecular Weight502.49 g/mol
Exact Mass501.19
IUPAC Name5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide
SMILESCc1c(Br)cc(C(C)(C)C)c(O)c1C(=O)/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36BrNO3/c1-15-20(28)13-19(27(8,9)10)23(31)21(15)24(32)29-14-16-11-17(25(2,3)4)22(30)18(12-16)26(5,6)7/h11-14,30-31H,1-10H3/b29-14+
InChIKeyBUUFNPYLRGIVOI-IPPBACCNSA-N
XLogP7.32
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-[(Z)-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135909999
3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 135437571
2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
CID 5009478
2,6-ditert-butyl-4-[(E)-(methylhydrazinylidene)methyl]phenol;methane
CID 172972510
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
CID 21434135
2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
CID 137047391
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 136794022
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 136789428
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 136786095
4-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
CID 136767804
3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137034772

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide?
The IUPAC name of 5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide (CID 176884477) is 5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide.
What is the SMILES notation for 5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide?
The canonical SMILES for 5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide is Cc1c(Br)cc(C(C)(C)C)c(O)c1C(=O)/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide?
The InChIKey is BUUFNPYLRGIVOI-IPPBACCNSA-N. The full InChI is InChI=1S/C27H36BrNO3/c1-15-20(28)13-19(27(8,9)10)23(31)21(15)24(32)29-14-16-11-17(25(2,3)4)22(30)18(12-16)26(5,6)7/h11-14,30-31H,1-10H3/b29-14+.
What are the key properties of 5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide?
5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide has a molecular weight of 502.49 g/mol, XLogP of 7.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-tert-butyl-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxy-6-methylbenzamide is sourced from PubChem (CID 176884477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).