3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid

C13H12ClNO3 — CID 117418369

IUPAC3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCC(C)c1ccc(Cl)cc1-c1cc(C(=O)O)on1
InChIInChI=1S/C13H12ClNO3/c1-7(2)9-4-3-8(14)5-10(9)11-6-12(13(16)17)18-15-11/h3-7H,1-2H3,(H,16,17)
InChIKeyWHWZCFLKBKPNGN-UHFFFAOYSA-N
MW265.70 g/mol
LogP3.82
Rot. Bonds3

About 3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid

3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117418369) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117418369
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCC(C)c1ccc(Cl)cc1-c1cc(C(=O)O)on1
InChIInChI=1S/C13H12ClNO3/c1-7(2)9-4-3-8(14)5-10(9)11-6-12(13(16)17)18-15-11/h3-7H,1-2H3,(H,16,17)
InChIKeyWHWZCFLKBKPNGN-UHFFFAOYSA-N
XLogP3.82
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117476377
3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375400
3-(4-methoxy-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371581
3-[5-chloro-2-(cyclopropylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117473792
3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117440066
3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991054
3-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117391975
3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 83810753
3-(2-chloro-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117386929
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-(3-methoxy-4-methyl-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117440065
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991106

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117418369) is 3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid is CC(C)c1ccc(Cl)cc1-c1cc(C(=O)O)on1.
What is the InChIKey of 3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is WHWZCFLKBKPNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-7(2)9-4-3-8(14)5-10(9)11-6-12(13(16)17)18-15-11/h3-7H,1-2H3,(H,16,17).
What are the key properties of 3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 265.70 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117418369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).