3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid

C12H10ClNO6 — CID 117482587

IUPAC3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(O)c(Cl)c(-c2cc(C(=O)O)on2)c1OC
InChIInChI=1S/C12H10ClNO6/c1-18-7-4-6(15)10(13)9(11(7)19-2)5-3-8(12(16)17)20-14-5/h3-4,15H,1-2H3,(H,16,17)
InChIKeyYFGXSRNUMCPNAG-UHFFFAOYSA-N
MW299.67 g/mol
LogP2.42
Rot. Bonds4

About 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid

3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117482587) has the molecular formula C12H10ClNO6 and a molecular weight of 299.67 g/mol. Its IUPAC name is 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117482587
Molecular FormulaC12H10ClNO6
Molecular Weight299.67 g/mol
Exact Mass299.02
IUPAC Name3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(O)c(Cl)c(-c2cc(C(=O)O)on2)c1OC
InChIInChI=1S/C12H10ClNO6/c1-18-7-4-6(15)10(13)9(11(7)19-2)5-3-8(12(16)17)20-14-5/h3-4,15H,1-2H3,(H,16,17)
InChIKeyYFGXSRNUMCPNAG-UHFFFAOYSA-N
XLogP2.42
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.67
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117479245
3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117416589
3-(2-chloro-6-hydroxy-5-methoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931104
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-(6-chloro-2-fluoro-3-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117431788
3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411955
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-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452106
3-(3-hydroxy-4-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375231
3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 43150115

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid (CID 117482587) is 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid is COc1cc(O)c(Cl)c(-c2cc(C(=O)O)on2)c1OC.
What is the InChIKey of 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is YFGXSRNUMCPNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO6/c1-18-7-4-6(15)10(13)9(11(7)19-2)5-3-8(12(16)17)20-14-5/h3-4,15H,1-2H3,(H,16,17).
What are the key properties of 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid?
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 299.67 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117482587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).