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

C12H7NO4 — CID 117329819

IUPAC5-(1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc3occc23)on1
InChIInChI=1S/C12H7NO4/c14-12(15)9-6-11(17-13-9)7-2-1-3-10-8(7)4-5-16-10/h1-6H,(H,14,15)
InChIKeyNNEMFLJMRWKKOI-UHFFFAOYSA-N
MW229.19 g/mol
LogP2.79
Rot. Bonds2

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

5-(1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117329819) has the molecular formula C12H7NO4 and a molecular weight of 229.19 g/mol. Its IUPAC name is 5-(1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID117329819
Molecular FormulaC12H7NO4
Molecular Weight229.19 g/mol
Exact Mass229.04
IUPAC Name5-(1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc3occc23)on1
InChIInChI=1S/C12H7NO4/c14-12(15)9-6-11(17-13-9)7-2-1-3-10-8(7)4-5-16-10/h1-6H,(H,14,15)
InChIKeyNNEMFLJMRWKKOI-UHFFFAOYSA-N
XLogP2.79
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chloro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117386910
5-(3-methyl-1,2-benzoxazol-7-yl)-1,2-oxazole-3-carboxylic acid
CID 117361908
5-(3-fluoro-2-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117315177
5-(1-benzofuran-6-yl)-1,2-oxazole-3-carboxylic acid
CID 117329817
5-[2-(trifluoromethyl)-1H-indol-4-yl]-1,2-oxazole-3-carboxylic acid
CID 117477202
5-(1-methoxynaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 176969039
5-[2-(1-methylazetidin-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117399099
5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966377
5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 137017056
5-[2-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117341655
5-(3-methoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117406877
5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117464297

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid (CID 117329819) is 5-(1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2cccc3occc23)on1.
What is the InChIKey of 5-(1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is NNEMFLJMRWKKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO4/c14-12(15)9-6-11(17-13-9)7-2-1-3-10-8(7)4-5-16-10/h1-6H,(H,14,15).
What are the key properties of 5-(1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid?
5-(1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 229.19 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117329819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).