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

C26H20BrFN2O2 — CID 71726426

IUPAC1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide
SMILESO=C(Cn1cc[n+](Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc(F)cc1.[Br-]
InChIInChI=1S/C26H20FN2O2.BrH/c27-21-12-10-19(11-13-21)24(30)17-29-15-14-28(18-29)16-23-22-8-4-5-9-25(22)31-26(23)20-6-2-1-3-7-20;/h1-15,18H,16-17H2;1H/q+1;/p-1
InChIKeyDOWBOTZXKZIOKF-UHFFFAOYSA-M
MW491.36 g/mol
LogP2.26
Rot. Bonds6

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

1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide (PubChem CID 71726426) has the molecular formula C26H20BrFN2O2 and a molecular weight of 491.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide
PubChem CID71726426
Molecular FormulaC26H20BrFN2O2
Molecular Weight491.36 g/mol
Exact Mass490.07
IUPAC Name1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide
SMILESO=C(Cn1cc[n+](Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc(F)cc1.[Br-]
InChIInChI=1S/C26H20FN2O2.BrH/c27-21-12-10-19(11-13-21)24(30)17-29-15-14-28(18-29)16-23-22-8-4-5-9-25(22)31-26(23)20-6-2-1-3-7-20;/h1-15,18H,16-17H2;1H/q+1;/p-1
InChIKeyDOWBOTZXKZIOKF-UHFFFAOYSA-M
XLogP2.26
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide (CID 71726426) is 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide is O=C(Cn1cc[n+](Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc(F)cc1.[Br-].
What is the InChIKey of 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide?
The InChIKey is DOWBOTZXKZIOKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H20FN2O2.BrH/c27-21-12-10-19(11-13-21)24(30)17-29-15-14-28(18-29)16-23-22-8-4-5-9-25(22)31-26(23)20-6-2-1-3-7-20;/h1-15,18H,16-17H2;1H/q+1;/p-1.
What are the key properties of 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide?
1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide has a molecular weight of 491.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide is sourced from PubChem (CID 71726426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).