5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid

C14H14BrNO4 — CID 115111205

IUPAC5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1c(C)c(C)c(-c2cc(C(=O)O)no2)c(C)c1Br
InChIInChI=1S/C14H14BrNO4/c1-6-7(2)13(19-4)12(15)8(3)11(6)10-5-9(14(17)18)16-20-10/h5H,1-4H3,(H,17,18)
InChIKeyWEXAKIFLAVQSOQ-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.74
Rot. Bonds3

About 5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid

5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 115111205) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID115111205
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1c(C)c(C)c(-c2cc(C(=O)O)no2)c(C)c1Br
InChIInChI=1S/C14H14BrNO4/c1-6-7(2)13(19-4)12(15)8(3)11(6)10-5-9(14(17)18)16-20-10/h5H,1-4H3,(H,17,18)
InChIKeyWEXAKIFLAVQSOQ-UHFFFAOYSA-N
XLogP3.74
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,6-dimethoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117411985
5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117496634
3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 115112612
5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 82295702
5-(6-chloro-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117455882
5-(3-fluoro-6-methoxy-2-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117380434
5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 115111261
5-(3,5-difluoro-4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117390409
5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117422565
5-(2-chloro-3-ethyl-5,6-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117496420
5-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 136991948
5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117467331

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid (CID 115111205) is 5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid is COc1c(C)c(C)c(-c2cc(C(=O)O)no2)c(C)c1Br.
What is the InChIKey of 5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is WEXAKIFLAVQSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-6-7(2)13(19-4)12(15)8(3)11(6)10-5-9(14(17)18)16-20-10/h5H,1-4H3,(H,17,18).
What are the key properties of 5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid?
5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 340.17 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 115111205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).