5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid

C13H13NO3 — CID 82049028

IUPAC5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid
SMILESCC(C)c1ccc(-c2cnc(C(=O)O)o2)cc1
InChIInChI=1S/C13H13NO3/c1-8(2)9-3-5-10(6-4-9)11-7-14-12(17-11)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKeyYWLFJRKFPROVBT-UHFFFAOYSA-N
MW231.25 g/mol
LogP3.16
Rot. Bonds3

About 5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid

5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid (PubChem CID 82049028) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid
PubChem CID82049028
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid
SMILESCC(C)c1ccc(-c2cnc(C(=O)O)o2)cc1
InChIInChI=1S/C13H13NO3/c1-8(2)9-3-5-10(6-4-9)11-7-14-12(17-11)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKeyYWLFJRKFPROVBT-UHFFFAOYSA-N
XLogP3.16
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid (CID 82049028) is 5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid is CC(C)c1ccc(-c2cnc(C(=O)O)o2)cc1.
What is the InChIKey of 5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid?
The InChIKey is YWLFJRKFPROVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8(2)9-3-5-10(6-4-9)11-7-14-12(17-11)13(15)16/h3-8H,1-2H3,(H,15,16).
What are the key properties of 5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid?
5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 82049028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).