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

C14H15BrN2O3 — CID 84611926

IUPAC3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid
SMILESCOc1ccc(-c2nc(CCC(=O)O)[nH]c2Br)cc1C
InChIInChI=1S/C14H15BrN2O3/c1-8-7-9(3-4-10(8)20-2)13-14(15)17-11(16-13)5-6-12(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNHCIABYLSXMAIR-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.17
Rot. Bonds5

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

3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid (PubChem CID 84611926) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid
PubChem CID84611926
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid
SMILESCOc1ccc(-c2nc(CCC(=O)O)[nH]c2Br)cc1C
InChIInChI=1S/C14H15BrN2O3/c1-8-7-9(3-4-10(8)20-2)13-14(15)17-11(16-13)5-6-12(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNHCIABYLSXMAIR-UHFFFAOYSA-N
XLogP3.17
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(5-bromo-2-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]propanoic acid
CID 84611925
3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid
CID 84611790
3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid
CID 84611260
2-[5-bromo-4-(3-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]ethanol
CID 84609239
2-[4-(4-methoxy-3-methylphenyl)-2-methyl-1H-imidazol-5-yl]acetic acid
CID 82301560
2-[4-(4-methoxy-3-methylphenyl)-2-methyl-1,3-oxazol-5-yl]acetic acid
CID 82132981
4-[5-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]butan-2-one
CID 116880882
3-[5-methyl-4-(2,4,5-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid
CID 82488585
2-[2-(dimethylamino)-4-(4-methoxy-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 97180987
3-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanoic acid
CID 82474293
2-[4-(4-methoxy-3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]acetic acid
CID 82069391
3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid
CID 84611915

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid (CID 84611926) is 3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid is COc1ccc(-c2nc(CCC(=O)O)[nH]c2Br)cc1C.
What is the InChIKey of 3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid?
The InChIKey is NHCIABYLSXMAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-8-7-9(3-4-10(8)20-2)13-14(15)17-11(16-13)5-6-12(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid?
3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid has a molecular weight of 339.19 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propanoic acid is sourced from PubChem (CID 84611926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).