3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid

C13H13BrN2O2 — CID 116834225

IUPAC3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ncc(Br)[nH]2)cc1
InChIInChI=1S/C13H13BrN2O2/c1-8-2-4-9(5-3-8)10(6-12(17)18)13-15-7-11(14)16-13/h2-5,7,10H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyFEBBURROOPZDKO-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.09
Rot. Bonds4

About 3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid

3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid (PubChem CID 116834225) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid
PubChem CID116834225
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ncc(Br)[nH]2)cc1
InChIInChI=1S/C13H13BrN2O2/c1-8-2-4-9(5-3-8)10(6-12(17)18)13-15-7-11(14)16-13/h2-5,7,10H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyFEBBURROOPZDKO-UHFFFAOYSA-N
XLogP3.09
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid
CID 116834250
2-(5-bromo-1H-imidazol-2-yl)-2-(4-butan-2-ylphenyl)ethanamine
CID 116835043
3-methyl-4-(4-methylphenyl)pentanoic acid
CID 24973489
3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid
CID 116834267
(3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid
CID 125467495
5-bromo-2-(4-methylphenyl)-1H-imidazole
CID 117259266
2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid
CID 62331145
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
3-(4-methylphenyl)hexanoic acid
CID 23456891
tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 77201552
(3R)-3-(4-methylphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 95774886
5-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-1,3-dihydroindol-2-one
CID 116835058

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid (CID 116834225) is 3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)c2ncc(Br)[nH]2)cc1.
What is the InChIKey of 3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid?
The InChIKey is FEBBURROOPZDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8-2-4-9(5-3-8)10(6-12(17)18)13-15-7-11(14)16-13/h2-5,7,10H,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid?
3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid has a molecular weight of 309.16 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 116834225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).