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

C13H12ClNO4 — CID 117452106

IUPAC3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)on2)cc(C)c(Cl)c1C
InChIInChI=1S/C13H12ClNO4/c1-6-4-8(12(18-3)7(2)11(6)14)9-5-10(13(16)17)19-15-9/h4-5H,1-3H3,(H,16,17)
InChIKeyYPKQXQVQEYUIPA-UHFFFAOYSA-N
MW281.69 g/mol
LogP3.32
Rot. Bonds3

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

3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117452106) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117452106
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)on2)cc(C)c(Cl)c1C
InChIInChI=1S/C13H12ClNO4/c1-6-4-8(12(18-3)7(2)11(6)14)9-5-10(13(16)17)19-15-9/h4-5H,1-3H3,(H,16,17)
InChIKeyYPKQXQVQEYUIPA-UHFFFAOYSA-N
XLogP3.32
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117479241
3-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 137004771
3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117479245
3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411970
3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117496611
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117476377
3-(2-chloro-6-hydroxy-5-methoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931104
3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117455193
3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411973
3-(3-methoxy-4-methyl-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117440065
3-(4,7-dimethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117467169
3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid
CID 117482106

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117452106) is 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid is COc1c(-c2cc(C(=O)O)on2)cc(C)c(Cl)c1C.
What is the InChIKey of 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is YPKQXQVQEYUIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-6-4-8(12(18-3)7(2)11(6)14)9-5-10(13(16)17)19-15-9/h4-5H,1-3H3,(H,16,17).
What are the key properties of 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 281.69 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117452106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).