5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide

C21H26BrNO2 — CID 23729794

IUPAC5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cc(Br)ccc2O)cc(C(C)(C)C)c1
InChIInChI=1S/C21H26BrNO2/c1-20(2,3)13-9-14(21(4,5)6)11-16(10-13)23-19(25)17-12-15(22)7-8-18(17)24/h7-12,24H,1-6H3,(H,23,25)
InChIKeyKGUKNIWWYANDCA-UHFFFAOYSA-N
MW404.35 g/mol
LogP6.00
Rot. Bonds2

About 5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide

5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide (PubChem CID 23729794) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide.

Molecular Properties

Compound Name5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide
PubChem CID23729794
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC Name5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cc(Br)ccc2O)cc(C(C)(C)C)c1
InChIInChI=1S/C21H26BrNO2/c1-20(2,3)13-9-14(21(4,5)6)11-16(10-13)23-19(25)17-12-15(22)7-8-18(17)24/h7-12,24H,1-6H3,(H,23,25)
InChIKeyKGUKNIWWYANDCA-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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide?
The IUPAC name of 5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide (CID 23729794) is 5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide.
What is the SMILES notation for 5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide?
The canonical SMILES for 5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide is CC(C)(C)c1cc(NC(=O)c2cc(Br)ccc2O)cc(C(C)(C)C)c1.
What is the InChIKey of 5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide?
The InChIKey is KGUKNIWWYANDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2/c1-20(2,3)13-9-14(21(4,5)6)11-16(10-13)23-19(25)17-12-15(22)7-8-18(17)24/h7-12,24H,1-6H3,(H,23,25).
What are the key properties of 5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide?
5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide 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 5-bromo-N-(3,5-ditert-butylphenyl)-2-hydroxybenzamide is sourced from PubChem (CID 23729794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).