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

C14H13BrClNO3 — CID 107995240

IUPAC2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(-c2ccc(Cl)c(Br)c2)oc1C(=O)O
InChIInChI=1S/C14H13BrClNO3/c1-14(2,3)11-10(13(18)19)20-12(17-11)7-4-5-9(16)8(15)6-7/h4-6H,1-3H3,(H,18,19)
InChIKeyYZVXJJNHWIDCGW-UHFFFAOYSA-N
MW358.62 g/mol
LogP4.75
Rot. Bonds2

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

2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid (PubChem CID 107995240) has the molecular formula C14H13BrClNO3 and a molecular weight of 358.62 g/mol. Its IUPAC name is 2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
PubChem CID107995240
Molecular FormulaC14H13BrClNO3
Molecular Weight358.62 g/mol
Exact Mass356.98
IUPAC Name2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(-c2ccc(Cl)c(Br)c2)oc1C(=O)O
InChIInChI=1S/C14H13BrClNO3/c1-14(2,3)11-10(13(18)19)20-12(17-11)7-4-5-9(16)8(15)6-7/h4-6H,1-3H3,(H,18,19)
InChIKeyYZVXJJNHWIDCGW-UHFFFAOYSA-N
XLogP4.75
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate
CID 114370946
2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 114373044
4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid
CID 114372736
2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 114372947
2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 107953395
4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid
CID 114372986
methyl 4-tert-butyl-2-(3-chlorophenyl)-1,3-oxazole-5-carboxylate
CID 114371007
4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114372944
4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid
CID 114372893
2-(3-bromo-5-chlorophenyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 107942103
2-(4-tert-butylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953817
4-tert-butyl-2-(2,4-dimethyl-1,3-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114372712

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid (CID 107995240) is 2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid is CC(C)(C)c1nc(-c2ccc(Cl)c(Br)c2)oc1C(=O)O.
What is the InChIKey of 2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is YZVXJJNHWIDCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO3/c1-14(2,3)11-10(13(18)19)20-12(17-11)7-4-5-9(16)8(15)6-7/h4-6H,1-3H3,(H,18,19).
What are the key properties of 2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 358.62 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 107995240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).