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

C12H10ClNO4 — CID 117422565

IUPAC5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1c(C)ccc(-c2cc(C(=O)O)no2)c1Cl
InChIInChI=1S/C12H10ClNO4/c1-6-3-4-7(10(13)11(6)17-2)9-5-8(12(15)16)14-18-9/h3-5H,1-2H3,(H,15,16)
InChIKeyIRMQWFFZVPYAFQ-UHFFFAOYSA-N
MW267.67 g/mol
LogP3.01
Rot. Bonds3

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

5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117422565) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is 5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID117422565
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1c(C)ccc(-c2cc(C(=O)O)no2)c1Cl
InChIInChI=1S/C12H10ClNO4/c1-6-3-4-7(10(13)11(6)17-2)9-5-8(12(15)16)14-18-9/h3-5H,1-2H3,(H,15,16)
InChIKeyIRMQWFFZVPYAFQ-UHFFFAOYSA-N
XLogP3.01
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117391990
5-(4-chloro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117386909
5-(2,6-dimethoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117411985
5-(3-chloro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117386910
5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 82295702
5-(1-methoxynaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 176969039
5-(2-chloro-3-methoxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117422559
5-(5-chloro-2,4-difluoro-3-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117467926
5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117496634
5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 137017056
5-(4-chloro-2-methyl-1H-indol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117443279
5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117485824

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid (CID 117422565) is 5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid is COc1c(C)ccc(-c2cc(C(=O)O)no2)c1Cl.
What is the InChIKey of 5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is IRMQWFFZVPYAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-6-3-4-7(10(13)11(6)17-2)9-5-8(12(15)16)14-18-9/h3-5H,1-2H3,(H,15,16).
What are the key properties of 5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid?
5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 267.67 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117422565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).