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

C12H11NO5 — CID 1090980

IUPAC5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)no2)cc1OC
InChIInChI=1S/C12H11NO5/c1-16-9-4-3-7(5-11(9)17-2)10-6-8(12(14)15)13-18-10/h3-6H,1-2H3,(H,14,15)
InChIKeyXIPXHDKCCWLQEV-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.06
Rot. Bonds4

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

5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 1090980) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID1090980
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)no2)cc1OC
InChIInChI=1S/C12H11NO5/c1-16-9-4-3-7(5-11(9)17-2)10-6-8(12(14)15)13-18-10/h3-6H,1-2H3,(H,14,15)
InChIKeyXIPXHDKCCWLQEV-UHFFFAOYSA-N
XLogP2.06
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid (CID 1090980) is 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid is COc1ccc(-c2cc(C(=O)O)no2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is XIPXHDKCCWLQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-16-9-4-3-7(5-11(9)17-2)10-6-8(12(14)15)13-18-10/h3-6H,1-2H3,(H,14,15).
What are the key properties of 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid?
5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 1090980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).