3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid

C14H15BrN2O3 — CID 116834204

IUPAC3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)c2nccn2C)cc1Br
InChIInChI=1S/C14H15BrN2O3/c1-17-6-5-16-14(17)10(8-13(18)19)9-3-4-12(20-2)11(15)7-9/h3-7,10H,8H2,1-2H3,(H,18,19)
InChIKeyJATSQYCFCCJFSO-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.80
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid

3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid (PubChem CID 116834204) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid
PubChem CID116834204
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)c2nccn2C)cc1Br
InChIInChI=1S/C14H15BrN2O3/c1-17-6-5-16-14(17)10(8-13(18)19)9-3-4-12(20-2)11(15)7-9/h3-7,10H,8H2,1-2H3,(H,18,19)
InChIKeyJATSQYCFCCJFSO-UHFFFAOYSA-N
XLogP2.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82484426
3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82486458
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286
1-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529049
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25325158
(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid
CID 78961802
2-(2-bromo-4-methylphenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25366977
3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid
CID 116911882
N-[(3-bromo-4-methoxyphenyl)-(1-ethylimidazol-2-yl)methyl]ethanamine
CID 61314643
(2S)-N-[(R)-(3,4-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-methoxy-2-phenylacetamide
CID 95806845
3,4-dimethoxy-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46528524

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid (CID 116834204) is 3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid is COc1ccc(C(CC(=O)O)c2nccn2C)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid?
The InChIKey is JATSQYCFCCJFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-17-6-5-16-14(17)10(8-13(18)19)9-3-4-12(20-2)11(15)7-9/h3-7,10H,8H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid?
3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid has a molecular weight of 339.19 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid is sourced from PubChem (CID 116834204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).