5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid

C14H14BrNO4 — CID 136998223

IUPAC5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCC(C)(C)c1cc(Br)cc(-c2cc(C(=O)O)no2)c1O
InChIInChI=1S/C14H14BrNO4/c1-14(2,3)9-5-7(15)4-8(12(9)17)11-6-10(13(18)19)16-20-11/h4-6,17H,1-3H3,(H,18,19)
InChIKeySKAIKVGMXMXUME-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.81
Rot. Bonds2

About 5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid

5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 136998223) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID136998223
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCC(C)(C)c1cc(Br)cc(-c2cc(C(=O)O)no2)c1O
InChIInChI=1S/C14H14BrNO4/c1-14(2,3)9-5-7(15)4-8(12(9)17)11-6-10(13(18)19)16-20-11/h4-6,17H,1-3H3,(H,18,19)
InChIKeySKAIKVGMXMXUME-UHFFFAOYSA-N
XLogP3.81
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid (CID 136998223) is 5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid is CC(C)(C)c1cc(Br)cc(-c2cc(C(=O)O)no2)c1O.
What is the InChIKey of 5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is SKAIKVGMXMXUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-14(2,3)9-5-7(15)4-8(12(9)17)11-6-10(13(18)19)16-20-11/h4-6,17H,1-3H3,(H,18,19).
What are the key properties of 5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid?
5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 340.17 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 136998223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).