3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid

C15H17BrN2O2 — CID 84611260

IUPAC3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid
SMILESCc1cc(C)c(-c2nc(CCC(=O)O)[nH]c2Br)c(C)c1
InChIInChI=1S/C15H17BrN2O2/c1-8-6-9(2)13(10(3)7-8)14-15(16)18-11(17-14)4-5-12(19)20/h6-7H,4-5H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySPKZBLOPEODNBL-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.78
Rot. Bonds4

About 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid

3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid (PubChem CID 84611260) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid
PubChem CID84611260
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid
SMILESCc1cc(C)c(-c2nc(CCC(=O)O)[nH]c2Br)c(C)c1
InChIInChI=1S/C15H17BrN2O2/c1-8-6-9(2)13(10(3)7-8)14-15(16)18-11(17-14)4-5-12(19)20/h6-7H,4-5H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySPKZBLOPEODNBL-UHFFFAOYSA-N
XLogP3.78
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid
CID 84611926
3-[5-methyl-4-(2,4,5-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid
CID 82488585
3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid
CID 84611790
3-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanoic acid
CID 82474293
3-[5-methyl-4-(2-methylphenyl)-1H-imidazol-2-yl]propanoic acid
CID 82478385
3-(4-bromo-3,5-dimethylphenyl)propanoic acid
CID 84805494
3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid
CID 84629228
2-[5-bromo-4-(2-methoxy-3,5-dimethylphenyl)-1H-imidazol-2-yl]ethanol
CID 84606396
3-[4-(5-bromo-2-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]propanoic acid
CID 84611925
3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid
CID 94284207
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-22,24-dihydroporphyrin-2-yl]propanoic acid
CID 136832600
2,4-dimethyl-6-(2,4,6-trimethylphenyl)pyrimidine-5-carboxylic acid
CID 82305985

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid (CID 84611260) is 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid is Cc1cc(C)c(-c2nc(CCC(=O)O)[nH]c2Br)c(C)c1.
What is the InChIKey of 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid?
The InChIKey is SPKZBLOPEODNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-8-6-9(2)13(10(3)7-8)14-15(16)18-11(17-14)4-5-12(19)20/h6-7H,4-5H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid?
3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid has a molecular weight of 337.22 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid is sourced from PubChem (CID 84611260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).