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

C14H14BrNO4 — CID 115112612

IUPAC3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1c(C)c(C)c(Br)c(C)c1-c1cc(C(=O)O)on1
InChIInChI=1S/C14H14BrNO4/c1-6-7(2)13(19-4)11(8(3)12(6)15)9-5-10(14(17)18)20-16-9/h5H,1-4H3,(H,17,18)
InChIKeyYQGQEULDWOJZNC-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.74
Rot. Bonds3

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

3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 115112612) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID115112612
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1c(C)c(C)c(Br)c(C)c1-c1cc(C(=O)O)on1
InChIInChI=1S/C14H14BrNO4/c1-6-7(2)13(19-4)11(8(3)12(6)15)9-5-10(14(17)18)20-16-9/h5H,1-4H3,(H,17,18)
InChIKeyYQGQEULDWOJZNC-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

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
3-(4-methoxy-2,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371528
3-(3-hydroxy-4-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375231
5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 115111205
3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117479245
3-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 137004771
3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117479241
3-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 137004767
3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117440066
3-(5-methoxy-6-methyl-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117439841
3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117369814

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid (CID 115112612) is 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid is COc1c(C)c(C)c(Br)c(C)c1-c1cc(C(=O)O)on1.
What is the InChIKey of 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is YQGQEULDWOJZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-6-7(2)13(19-4)11(8(3)12(6)15)9-5-10(14(17)18)20-16-9/h5H,1-4H3,(H,17,18).
What are the key properties of 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-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 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 115112612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).