4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid

C14H13Cl2NO3 — CID 114372736

IUPAC4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(-c2c(Cl)cccc2Cl)oc1C(=O)O
InChIInChI=1S/C14H13Cl2NO3/c1-14(2,3)11-10(13(18)19)20-12(17-11)9-7(15)5-4-6-8(9)16/h4-6H,1-3H3,(H,18,19)
InChIKeyJGNBIQVJMJPARB-UHFFFAOYSA-N
MW314.17 g/mol
LogP4.64
Rot. Bonds2

About 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid

4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114372736) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid
PubChem CID114372736
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(-c2c(Cl)cccc2Cl)oc1C(=O)O
InChIInChI=1S/C14H13Cl2NO3/c1-14(2,3)11-10(13(18)19)20-12(17-11)9-7(15)5-4-6-8(9)16/h4-6H,1-3H3,(H,18,19)
InChIKeyJGNBIQVJMJPARB-UHFFFAOYSA-N
XLogP4.64
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylate
CID 114370795
2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 107995240
2-(2,6-dichlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198901
2-(2,6-dichlorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373828
2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 114372947
2-(2-chloro-6-fluorophenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953761
4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid
CID 114372893
4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid
CID 114372986
4-tert-butyl-2-(2-ethoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 114372930
4-tert-butyl-2-(2,4-dimethyl-1,3-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114372712
4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid
CID 82407333
4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114372944

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid (CID 114372736) is 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid is CC(C)(C)c1nc(-c2c(Cl)cccc2Cl)oc1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is JGNBIQVJMJPARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c1-14(2,3)11-10(13(18)19)20-12(17-11)9-7(15)5-4-6-8(9)16/h4-6H,1-3H3,(H,18,19).
What are the key properties of 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid?
4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 314.17 g/mol, XLogP of 4.64, 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-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114372736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).