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

C13H12ClNO5 — CID 117479241

IUPAC3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)on2)cc(Cl)c(C)c1OC
InChIInChI=1S/C13H12ClNO5/c1-6-8(14)4-7(12(19-3)11(6)18-2)9-5-10(13(16)17)20-15-9/h4-5H,1-3H3,(H,16,17)
InChIKeyZXFVEMDBEJXZPE-UHFFFAOYSA-N
MW297.69 g/mol
LogP3.02
Rot. Bonds4

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

3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117479241) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is 3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117479241
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)on2)cc(Cl)c(C)c1OC
InChIInChI=1S/C13H12ClNO5/c1-6-8(14)4-7(12(19-3)11(6)18-2)9-5-10(13(16)17)20-15-9/h4-5H,1-3H3,(H,16,17)
InChIKeyZXFVEMDBEJXZPE-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-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452106
3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411970
3-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 137004771
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117476377
3-(2-chloro-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117386929
3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117496611
3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117479245
3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117455193
3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 43150115
3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411973
3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 115112612
3-(3-methoxy-4-methyl-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117440065

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117479241) is 3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid is COc1c(-c2cc(C(=O)O)on2)cc(Cl)c(C)c1OC.
What is the InChIKey of 3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is ZXFVEMDBEJXZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c1-6-8(14)4-7(12(19-3)11(6)18-2)9-5-10(13(16)17)20-15-9/h4-5H,1-3H3,(H,16,17).
What are the key properties of 3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(5-chloro-2,3-dimethoxy-4-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-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117479241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).