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'}

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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).