4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid

C15H17BrN2O3 — CID 114329415

IUPAC4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
SMILESCc1cc(-c2noc(CC(C)CC(=O)O)n2)cc(C)c1Br
InChIInChI=1S/C15H17BrN2O3/c1-8(5-13(19)20)4-12-17-15(18-21-12)11-6-9(2)14(16)10(3)7-11/h6-8H,4-5H2,1-3H3,(H,19,20)
InChIKeyIIGQEQIEJIMPHP-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.77
Rot. Bonds5

About 4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid

4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid (PubChem CID 114329415) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
PubChem CID114329415
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
SMILESCc1cc(-c2noc(CC(C)CC(=O)O)n2)cc(C)c1Br
InChIInChI=1S/C15H17BrN2O3/c1-8(5-13(19)20)4-12-17-15(18-21-12)11-6-9(2)14(16)10(3)7-11/h6-8H,4-5H2,1-3H3,(H,19,20)
InChIKeyIIGQEQIEJIMPHP-UHFFFAOYSA-N
XLogP3.77
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 66425004
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 81491827
1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 114329262
1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 114331208
3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 113329320
2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 114331132
3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 136984595
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1,2,4-oxadiazole
CID 86697340
5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 114329248
3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 136770721
3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 114329314
3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 62943721

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid (CID 114329415) is 4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid is Cc1cc(-c2noc(CC(C)CC(=O)O)n2)cc(C)c1Br.
What is the InChIKey of 4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid?
The InChIKey is IIGQEQIEJIMPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-8(5-13(19)20)4-12-17-15(18-21-12)11-6-9(2)14(16)10(3)7-11/h6-8H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid?
4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid has a molecular weight of 353.22 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 114329415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).