2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide

C26H21BrN2O3 — CID 70683381

IUPAC2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccn(-c3ccc(-c4cc5ccccc5o4)cc3)c2)cc1.[Br-]
InChIInChI=1S/C26H21N2O3.BrH/c1-30-23-12-8-19(9-13-23)24(29)17-27-14-15-28(18-27)22-10-6-20(7-11-22)26-16-21-4-2-3-5-25(21)31-26;/h2-16,18H,17H2,1H3;1H/q+1;/p-1
InChIKeyDYXPLSYIKSRVFF-UHFFFAOYSA-M
MW489.37 g/mol
LogP2.07
Rot. Bonds6

About 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide

2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (PubChem CID 70683381) has the molecular formula C26H21BrN2O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
PubChem CID70683381
Molecular FormulaC26H21BrN2O3
Molecular Weight489.37 g/mol
Exact Mass488.07
IUPAC Name2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccn(-c3ccc(-c4cc5ccccc5o4)cc3)c2)cc1.[Br-]
InChIInChI=1S/C26H21N2O3.BrH/c1-30-23-12-8-19(9-13-23)24(29)17-27-14-15-28(18-27)22-10-6-20(7-11-22)26-16-21-4-2-3-5-25(21)31-26;/h2-16,18H,17H2,1H3;1H/q+1;/p-1
InChIKeyDYXPLSYIKSRVFF-UHFFFAOYSA-M
XLogP2.07
TPSA48.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)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

1-[(6-methoxybenzofuran-2-yl)-(4-methoxyphenyl)methyl]-1H-imidazole
CID 10404636
3-(2,3-Dihydro-benzofuran-5-yl)-2-(4-imidazol-1-yl-phenyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 44387677
5-[4-(4-Imidazol-1-ylbenzoyl)-2-methylphenoxy]pentanoic acid
CID 44395276
8-[4-(4-Imidazol-1-ylbenzoyl)-2-methylphenoxy]octanoic acid
CID 44395309
7-[4-(4-Imidazol-1-ylbenzoyl)-2-methylphenoxy]heptanoic acid
CID 44395326
2-Benzo[b]furan-2-yl-5-imidazol-1-ylmethyl-pyridine
CID 70691516
4-(1-benzofuran-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157209
Sodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate
CID 53319847
Sodium 4-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]butanoate
CID 53319848
Sodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate
CID 53326394
1-(4-Methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726548
2-[2-Ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 71726796

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The IUPAC name of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (CID 70683381) is 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.
What is the SMILES notation for 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The canonical SMILES for 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is COc1ccc(C(=O)C[n+]2ccn(-c3ccc(-c4cc5ccccc5o4)cc3)c2)cc1.[Br-].
What is the InChIKey of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The InChIKey is DYXPLSYIKSRVFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21N2O3.BrH/c1-30-23-12-8-19(9-13-23)24(29)17-27-14-15-28(18-27)22-10-6-20(7-11-22)26-16-21-4-2-3-5-25(21)31-26;/h2-16,18H,17H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide has a molecular weight of 489.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 70683381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).