3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid

C13H13NO4 — CID 117369814

IUPAC3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(C)cc(C)c1-c1cc(C(=O)O)on1
InChIInChI=1S/C13H13NO4/c1-7-4-8(2)12(10(5-7)17-3)9-6-11(13(15)16)18-14-9/h4-6H,1-3H3,(H,15,16)
InChIKeyBIKOZUNEUYKTFL-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.67
Rot. Bonds3

About 3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid

3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117369814) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117369814
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(C)cc(C)c1-c1cc(C(=O)O)on1
InChIInChI=1S/C13H13NO4/c1-7-4-8(2)12(10(5-7)17-3)9-6-11(13(15)16)18-14-9/h4-6H,1-3H3,(H,15,16)
InChIKeyBIKOZUNEUYKTFL-UHFFFAOYSA-N
XLogP2.67
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxy-2,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371528
3-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 137004767
3-(4-fluoro-2,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117421092
3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411970
3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411955
3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117479245
3-(2-chloro-6-hydroxy-5-methoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931104
3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411973
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507
3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 43150115
3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117380389
2-(2-methoxy-4,6-dimethylphenyl)-1,3-oxazole-4-carboxylic acid
CID 82479713

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117369814) is 3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid is COc1cc(C)cc(C)c1-c1cc(C(=O)O)on1.
What is the InChIKey of 3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is BIKOZUNEUYKTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-7-4-8(2)12(10(5-7)17-3)9-6-11(13(15)16)18-14-9/h4-6H,1-3H3,(H,15,16).
What are the key properties of 3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117369814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).