2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide

C22H21BrN2O3 — CID 73356885

IUPAC2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide
SMILESCCc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(O)cc1.[Br-]
InChIInChI=1S/C22H20N2O3.BrH/c1-2-22-23(14-19-13-17-5-3-4-6-21(17)27-19)11-12-24(22)15-20(26)16-7-9-18(25)10-8-16;/h3-13H,2,14-15H2,1H3;1H
InChIKeyVRMMMBATDRKRMM-UHFFFAOYSA-N
MW441.33 g/mol
LogP0.73
Rot. Bonds6

About 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide

2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide (PubChem CID 73356885) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide
PubChem CID73356885
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC Name2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide
SMILESCCc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(O)cc1.[Br-]
InChIInChI=1S/C22H20N2O3.BrH/c1-2-22-23(14-19-13-17-5-3-4-6-21(17)27-19)11-12-24(22)15-20(26)16-7-9-18(25)10-8-16;/h3-13H,2,14-15H2,1H3;1H
InChIKeyVRMMMBATDRKRMM-UHFFFAOYSA-N
XLogP0.73
TPSA59.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide 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

1H-Imidazole, 1-ethyl-2-(6-methoxy-2-benzofuranyl)-, monohydrochloride
CID 3073611
2-(1-benzofuran-2-yl)-1H-imidazole
CID 3073596
1H-Imidazole, 2-(2-benzofuranyl)-1-methyl-, monohydrochloride
CID 3073597
1H-Imidazole, 2-(2-benofuranyl)-1-ethyl-, monohydrochloride
CID 3073603
1-[(6-methoxybenzofuran-2-yl)-(4-methoxyphenyl)methyl]-1H-imidazole
CID 10404636
1-(benzofuran-2-yl(4-chlorophenyl)methyl)-1H-imidazole
CID 9972577
6-Benzofuranol, 2-(1H-imidazol-2-yl)-, monohydrochloride
CID 3073601
Benzofuran-2-carboxylic acid (3-imidazol-1-yl-propyl)-amide
CID 2952642
N-[3-(1H-imidazol-1-yl)propyl]-3-methyl-1-benzofuran-2-carboxamide
CID 3146651
7-fluoro-N,3-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-benzofuran-2-carboxamide
CID 23723707
2-Imidazol-1-ylmethyl-3-methyl-benzofuran-5-carboxylic acid
CID 13663090
3-Bromo-2-imidazol-1-ylmethyl-benzofuran-5-carboxylic acid
CID 13663092

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide?
The IUPAC name of 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide (CID 73356885) is 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide.
What is the SMILES notation for 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide?
The canonical SMILES for 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide is CCc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(O)cc1.[Br-].
What is the InChIKey of 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide?
The InChIKey is VRMMMBATDRKRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3.BrH/c1-2-22-23(14-19-13-17-5-3-4-6-21(17)27-19)11-12-24(22)15-20(26)16-7-9-18(25)10-8-16;/h3-13H,2,14-15H2,1H3;1H.
What are the key properties of 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide?
2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide has a molecular weight of 441.33 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzofuran-2-ylmethyl)-2-ethylimidazol-1-ium-1-yl]-1-(4-hydroxyphenyl)ethanone bromide is sourced from PubChem (CID 73356885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).