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

C13H12BrNO4 — CID 116858082

IUPAC4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1ccc(-c2onc(C(=O)O)c2Br)c(C)c1C
InChIInChI=1S/C13H12BrNO4/c1-6-7(2)9(18-3)5-4-8(6)12-10(14)11(13(16)17)15-19-12/h4-5H,1-3H3,(H,16,17)
InChIKeyQUXNZMMYDSEMEI-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.43
Rot. Bonds3

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

4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 116858082) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID116858082
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1ccc(-c2onc(C(=O)O)c2Br)c(C)c1C
InChIInChI=1S/C13H12BrNO4/c1-6-7(2)9(18-3)5-4-8(6)12-10(14)11(13(16)17)15-19-12/h4-5H,1-3H3,(H,16,17)
InChIKeyQUXNZMMYDSEMEI-UHFFFAOYSA-N
XLogP3.43
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 102158832
6,7-dimethoxy-1,2-benzoxazole-3-carboxylic acid
CID 117109892
2-(4-methoxy-2,3-dimethylphenyl)-1,3-oxazole-4-carboxylic acid
CID 82479704
5-(4-methoxy-2,3-dimethylphenyl)-1H-pyrazole-4-carboxylic acid
CID 82295152
3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117496611
3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411955
6-(4-methoxy-2,3-dimethylphenyl)-2-methylpyrimidine-4-carboxylic acid
CID 82306334
2-(4-methoxy-2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 95481168
5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid
CID 82082017
2-(2,4-dimethoxy-3-methylphenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 98020629
4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid
CID 116858090
1-[5-(2,4-dimethoxy-3-methylphenyl)-1,2-oxazol-4-yl]ethanone
CID 82302163

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid (CID 116858082) is 4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid is COc1ccc(-c2onc(C(=O)O)c2Br)c(C)c1C.
What is the InChIKey of 4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is QUXNZMMYDSEMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c1-6-7(2)9(18-3)5-4-8(6)12-10(14)11(13(16)17)15-19-12/h4-5H,1-3H3,(H,16,17).
What are the key properties of 4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid?
4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 326.15 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 116858082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).