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

C13H12ClNO5 — CID 117479245

IUPAC3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(C)c(Cl)c(-c2cc(C(=O)O)on2)c1OC
InChIInChI=1S/C13H12ClNO5/c1-6-4-8(18-2)12(19-3)10(11(6)14)7-5-9(13(16)17)20-15-7/h4-5H,1-3H3,(H,16,17)
InChIKeyJNCBXRVGLNFDFC-UHFFFAOYSA-N
MW297.69 g/mol
LogP3.02
Rot. Bonds4

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

3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117479245) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is 3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117479245
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(C)c(Cl)c(-c2cc(C(=O)O)on2)c1OC
InChIInChI=1S/C13H12ClNO5/c1-6-4-8(18-2)12(19-3)10(11(6)14)7-5-9(13(16)17)20-15-7/h4-5H,1-3H3,(H,16,17)
InChIKeyJNCBXRVGLNFDFC-UHFFFAOYSA-N
XLogP3.02
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117482587
3-(2-chloro-6-hydroxy-5-methoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931104
3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452106
3-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 137004767
3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117369814
3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411970
3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411973
3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411955
3-(4-methoxy-2,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371528
3-(4-fluoro-2,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117421092
3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117416589
3-(6-chloro-2-fluoro-3-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117431788

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117479245) is 3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid is COc1cc(C)c(Cl)c(-c2cc(C(=O)O)on2)c1OC.
What is the InChIKey of 3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is JNCBXRVGLNFDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c1-6-4-8(18-2)12(19-3)10(11(6)14)7-5-9(13(16)17)20-15-7/h4-5H,1-3H3,(H,16,17).
What are the key properties of 3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 297.69 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117479245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).