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

C13H13NO5 — CID 117411973

IUPAC3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)on2)c(OC)cc1C
InChIInChI=1S/C13H13NO5/c1-7-4-11(18-3)8(5-10(7)17-2)9-6-12(13(15)16)19-14-9/h4-6H,1-3H3,(H,15,16)
InChIKeyTVTCUTNMWGUIFE-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.37
Rot. Bonds4

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

3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117411973) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117411973
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)on2)c(OC)cc1C
InChIInChI=1S/C13H13NO5/c1-7-4-11(18-3)8(5-10(7)17-2)9-6-12(13(15)16)19-14-9/h4-6H,1-3H3,(H,15,16)
InChIKeyTVTCUTNMWGUIFE-UHFFFAOYSA-N
XLogP2.37
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117411973) is 3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid is COc1cc(-c2cc(C(=O)O)on2)c(OC)cc1C.
What is the InChIKey of 3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is TVTCUTNMWGUIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-7-4-11(18-3)8(5-10(7)17-2)9-6-12(13(15)16)19-14-9/h4-6H,1-3H3,(H,15,16).
What are the key properties of 3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117411973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).