3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid

C15H17BrN2O2 — CID 84611218

IUPAC3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid
SMILESCC(C)c1ccc(-c2nc(Br)[nH]c2CCC(=O)O)cc1
InChIInChI=1S/C15H17BrN2O2/c1-9(2)10-3-5-11(6-4-10)14-12(7-8-13(19)20)17-15(16)18-14/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPJJVIRCUWVTMJO-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.98
Rot. Bonds5

About 3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid

3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid (PubChem CID 84611218) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid
PubChem CID84611218
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid
SMILESCC(C)c1ccc(-c2nc(Br)[nH]c2CCC(=O)O)cc1
InChIInChI=1S/C15H17BrN2O2/c1-9(2)10-3-5-11(6-4-10)14-12(7-8-13(19)20)17-15(16)18-14/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPJJVIRCUWVTMJO-UHFFFAOYSA-N
XLogP3.98
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(4-methylphenyl)-2-propan-2-yl-1H-imidazol-5-yl]propanoic acid
CID 82306427
3-(4-phenyl-2-propan-2-yl-1H-imidazol-5-yl)propanoic acid
CID 82300491
2-[2-bromo-4-(4-ethoxyphenyl)-1H-imidazol-5-yl]acetic acid
CID 84606297
(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 94425342
2-ethyl-4-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95478146
3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid
CID 56807072
2-[2-bromo-4-(3-chloro-4-methoxyphenyl)-1H-imidazol-5-yl]ethanamine
CID 84608942
2-[2-(2-methylpropanoylamino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200051
2-[5-bromo-3-methyl-2-(4-propan-2-ylphenyl)imidazol-4-yl]acetic acid
CID 84611188
2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid
CID 21408561
2-[2-bromo-4-(4-methoxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]acetic acid
CID 84611871
2-(4-phenyl-2-propan-2-yl-1H-imidazol-5-yl)ethanamine
CID 82288554

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid (CID 84611218) is 3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid is CC(C)c1ccc(-c2nc(Br)[nH]c2CCC(=O)O)cc1.
What is the InChIKey of 3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid?
The InChIKey is PJJVIRCUWVTMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-9(2)10-3-5-11(6-4-10)14-12(7-8-13(19)20)17-15(16)18-14/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid?
3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid has a molecular weight of 337.22 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]propanoic acid is sourced from PubChem (CID 84611218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).