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

C14H14BrNO4 — CID 136998225

IUPAC3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(Br)cc(-c2cc(C(=O)O)on2)c1O
InChIInChI=1S/C14H14BrNO4/c1-14(2,3)9-5-7(15)4-8(12(9)17)10-6-11(13(18)19)20-16-10/h4-6,17H,1-3H3,(H,18,19)
InChIKeyQKPJUMNFTQVGJO-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.81
Rot. Bonds2

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

3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 136998225) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID136998225
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(Br)cc(-c2cc(C(=O)O)on2)c1O
InChIInChI=1S/C14H14BrNO4/c1-14(2,3)9-5-7(15)4-8(12(9)17)10-6-11(13(18)19)20-16-10/h4-6,17H,1-3H3,(H,18,19)
InChIKeyQKPJUMNFTQVGJO-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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Related Compounds

5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136998223
3-(5-bromo-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931124
3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112648
3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 136928620
2-(3-amino-1,2-oxazol-5-yl)-4-bromo-6-tert-butylphenol
CID 136928675
3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117476922
2-(5-bromo-3-tert-butyl-2-hydroxyphenyl)acetic acid
CID 117463139
3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117476927
3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136966298
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-(3-bromo-5-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 117460495
3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid
CID 136998292

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid (CID 136998225) is 3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid is CC(C)(C)c1cc(Br)cc(-c2cc(C(=O)O)on2)c1O.
What is the InChIKey of 3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is QKPJUMNFTQVGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-14(2,3)9-5-7(15)4-8(12(9)17)10-6-11(13(18)19)20-16-10/h4-6,17H,1-3H3,(H,18,19).
What are the key properties of 3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid?
3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-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 3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 136998225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).