2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid

C12H13NO4 — CID 104842341

IUPAC2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2cc(C)oc2C)oc1C(=O)O
InChIInChI=1S/C12H13NO4/c1-4-9-10(12(14)15)17-11(13-9)8-5-6(2)16-7(8)3/h5H,4H2,1-3H3,(H,14,15)
InChIKeyOCBGPAPFJVHBRR-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.81
Rot. Bonds3

About 2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid

2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid (PubChem CID 104842341) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid
PubChem CID104842341
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2cc(C)oc2C)oc1C(=O)O
InChIInChI=1S/C12H13NO4/c1-4-9-10(12(14)15)17-11(13-9)8-5-6(2)16-7(8)3/h5H,4H2,1-3H3,(H,14,15)
InChIKeyOCBGPAPFJVHBRR-UHFFFAOYSA-N
XLogP2.81
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-2-(2-fluoro-4-methylphenyl)-1,3-oxazole-5-carboxylic acid
CID 104842478
2-(2,5-difluorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 113459766
4-ethyl-2-naphthalen-1-yl-1,3-oxazole-5-carboxylic acid
CID 104842342
4-ethyl-2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxylic acid
CID 102811496
2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842474
2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 113459743
2-(2-tert-butylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842363
2-(2,3-dichlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842536
2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842557
2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842561
2-(2-chloro-3-fluorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 113459765
4-ethyl-2-(4-methyl-1,3-thiazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 104842317

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid (CID 104842341) is 2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid is CCc1nc(-c2cc(C)oc2C)oc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is OCBGPAPFJVHBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-4-9-10(12(14)15)17-11(13-9)8-5-6(2)16-7(8)3/h5H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 104842341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).