4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid

C16H19NO3 — CID 114372986

IUPAC4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(C(C)(C)C)c(C(=O)O)o2)c(C)c1
InChIInChI=1S/C16H19NO3/c1-9-6-7-11(10(2)8-9)14-17-13(16(3,4)5)12(20-14)15(18)19/h6-8H,1-5H3,(H,18,19)
InChIKeyBINJLBFMIJXTKY-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.95
Rot. Bonds2

About 4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid

4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114372986) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid
PubChem CID114372986
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(C(C)(C)C)c(C(=O)O)o2)c(C)c1
InChIInChI=1S/C16H19NO3/c1-9-6-7-11(10(2)8-9)14-17-13(16(3,4)5)12(20-14)15(18)19/h6-8H,1-5H3,(H,18,19)
InChIKeyBINJLBFMIJXTKY-UHFFFAOYSA-N
XLogP3.95
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid
CID 114372893
methyl 4-tert-butyl-2-(2,5-dimethylphenyl)-1,3-oxazole-5-carboxylate
CID 114370843
4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114372944
2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 114372947
methyl 4-tert-butyl-2-(2-chloro-4-methylphenyl)-1,3-oxazole-5-carboxylate
CID 106864476
4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid
CID 114372736
4-tert-butyl-2-(2-ethoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 114372930
4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid
CID 82407333
4-tert-butyl-2-(2,4-dimethyl-1,3-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114372712
2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 107995240
2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103199281
4-tert-butyl-2-pyrazolo[1,5-a]pyridin-3-yl-1,3-oxazole-5-carboxylic acid
CID 103123520

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid (CID 114372986) is 4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid is Cc1ccc(-c2nc(C(C)(C)C)c(C(=O)O)o2)c(C)c1.
What is the InChIKey of 4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is BINJLBFMIJXTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-9-6-7-11(10(2)8-9)14-17-13(16(3,4)5)12(20-14)15(18)19/h6-8H,1-5H3,(H,18,19).
What are the key properties of 4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid?
4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114372986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).