3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid

C13H13NO5 — CID 117411955

IUPAC3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1ccc(OC)c(-c2cc(C(=O)O)on2)c1C
InChIInChI=1S/C13H13NO5/c1-7-9(17-2)4-5-10(18-3)12(7)8-6-11(13(15)16)19-14-8/h4-6H,1-3H3,(H,15,16)
InChIKeyMDSVJOLVGFCBJL-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.37
Rot. Bonds4

About 3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid

3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117411955) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117411955
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1ccc(OC)c(-c2cc(C(=O)O)on2)c1C
InChIInChI=1S/C13H13NO5/c1-7-9(17-2)4-5-10(18-3)12(7)8-6-11(13(15)16)19-14-8/h4-6H,1-3H3,(H,15,16)
InChIKeyMDSVJOLVGFCBJL-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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Related Compounds

3-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 137004767
3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117406653
3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117369814
3-(4-fluoro-2,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117421092
3-(6-chloro-2-fluoro-3-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117431788
3-(4-methoxy-2,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371528
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507
3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 67517083
3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117479245
3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117478784
3-(2-chloro-6-hydroxy-5-methoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931104
3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 43150115

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117411955) is 3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid is COc1ccc(OC)c(-c2cc(C(=O)O)on2)c1C.
What is the InChIKey of 3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is MDSVJOLVGFCBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-7-9(17-2)4-5-10(18-3)12(7)8-6-11(13(15)16)19-14-8/h4-6H,1-3H3,(H,15,16).
What are the key properties of 3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(3,6-dimethoxy-2-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-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117411955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).