3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid

C14H15BrN2O3 — CID 84611921

IUPAC3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid
SMILESCOc1cccc(-c2c(Br)nc(CCC(=O)O)n2C)c1
InChIInChI=1S/C14H15BrN2O3/c1-17-11(6-7-12(18)19)16-14(15)13(17)9-4-3-5-10(8-9)20-2/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyOPSFVVMAAWAYQE-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.88
Rot. Bonds5

About 3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid

3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid (PubChem CID 84611921) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid
PubChem CID84611921
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid
SMILESCOc1cccc(-c2c(Br)nc(CCC(=O)O)n2C)c1
InChIInChI=1S/C14H15BrN2O3/c1-17-11(6-7-12(18)19)16-14(15)13(17)9-4-3-5-10(8-9)20-2/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyOPSFVVMAAWAYQE-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-(3-methoxyphenyl)-2-methyl-3-oxopyridazin-4-yl]propanoic acid
CID 82444203
3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]propanoic acid
CID 82301525
5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid
CID 117224865
3-[1-(3-methoxyphenyl)-2-methylimidazol-4-yl]propanoic acid
CID 82301682
3-[5-(3-methoxyphenyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid
CID 82090420
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid
CID 116818732
3,5-dichloro-6-(3-methoxyphenyl)-1-methylpyrazin-2-one
CID 13062966
3-[2-(4-chloro-3-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-4-yl]propanoic acid
CID 58134611
2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 84608422
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424398

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid (CID 84611921) is 3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid is COc1cccc(-c2c(Br)nc(CCC(=O)O)n2C)c1.
What is the InChIKey of 3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid?
The InChIKey is OPSFVVMAAWAYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-17-11(6-7-12(18)19)16-14(15)13(17)9-4-3-5-10(8-9)20-2/h3-5,8H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid?
3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid has a molecular weight of 339.19 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-(3-methoxyphenyl)-1-methylimidazol-2-yl]propanoic acid is sourced from PubChem (CID 84611921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).