4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide

C21H26BrNO2 — CID 56698589

IUPAC4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccc(Br)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H26BrNO2/c1-20(2,3)14-11-16(21(4,5)6)18(24)17(12-14)23-19(25)13-7-9-15(22)10-8-13/h7-12,24H,1-6H3,(H,23,25)
InChIKeyYPPYVYUVNDHENG-UHFFFAOYSA-N
MW404.35 g/mol
LogP6.00
Rot. Bonds2

About 4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide

4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide (PubChem CID 56698589) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide
PubChem CID56698589
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC Name4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccc(Br)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H26BrNO2/c1-20(2,3)14-11-16(21(4,5)6)18(24)17(12-14)23-19(25)13-7-9-15(22)10-8-13/h7-12,24H,1-6H3,(H,23,25)
InChIKeyYPPYVYUVNDHENG-UHFFFAOYSA-N
XLogP6.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-(methylamino)phenol
CID 57470249
N-[3-[(4-bromobenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3100149
4-bromo-N-(4-bromo-2-iodophenyl)benzamide
CID 3934518
(4-tert-butylphenyl)-(3,5-ditert-butyl-2-hydroxyphenyl)methanone
CID 102497436
4-bromo-N-(4-hydroxy-3,5-dimethylphenyl)benzamide
CID 5241422
3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide
CID 54076657
N-(3,5-ditert-butyl-2-hydroxyphenyl)hexanamide
CID 126701347
4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate
CID 86274849
4-bromo-N-(5-bromo-2-fluorophenyl)benzamide
CID 43555883
4-bromo-N-(4-bromo-2-chlorophenyl)benzamide
CID 7924398
N-(3-bromo-5-methylphenyl)-4-tert-butylbenzamide
CID 84512530

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide?
The IUPAC name of 4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide (CID 56698589) is 4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide.
What is the SMILES notation for 4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide?
The canonical SMILES for 4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide is CC(C)(C)c1cc(NC(=O)c2ccc(Br)cc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide?
The InChIKey is YPPYVYUVNDHENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2/c1-20(2,3)14-11-16(21(4,5)6)18(24)17(12-14)23-19(25)13-7-9-15(22)10-8-13/h7-12,24H,1-6H3,(H,23,25).
What are the key properties of 4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide?
4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide has a molecular weight of 404.35 g/mol, XLogP of 6.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide is sourced from PubChem (CID 56698589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).