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

C28H24BrFN2O2 — CID 71726798

IUPAC2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
SMILESCCc1n(CC(=O)c2ccc(F)cc2)cc[n+]1Cc1c(-c2ccccc2)oc2ccccc12.[Br-]
InChIInChI=1S/C28H24FN2O2.BrH/c1-2-27-30(16-17-31(27)19-25(32)20-12-14-22(29)15-13-20)18-24-23-10-6-7-11-26(23)33-28(24)21-8-4-3-5-9-21;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1
InChIKeyWACXHLGBVYKPPL-UHFFFAOYSA-M
MW519.41 g/mol
LogP2.83
Rot. Bonds7

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

2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide (PubChem CID 71726798) has the molecular formula C28H24BrFN2O2 and a molecular weight of 519.41 g/mol. Its IUPAC name is 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide.

Molecular Properties

Compound Name2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
PubChem CID71726798
Molecular FormulaC28H24BrFN2O2
Molecular Weight519.41 g/mol
Exact Mass518.10
IUPAC Name2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
SMILESCCc1n(CC(=O)c2ccc(F)cc2)cc[n+]1Cc1c(-c2ccccc2)oc2ccccc12.[Br-]
InChIInChI=1S/C28H24FN2O2.BrH/c1-2-27-30(16-17-31(27)19-25(32)20-12-14-22(29)15-13-20)18-24-23-10-6-7-11-26(23)33-28(24)21-8-4-3-5-9-21;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1
InChIKeyWACXHLGBVYKPPL-UHFFFAOYSA-M
XLogP2.83
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 52.83
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 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide?
The IUPAC name of 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide (CID 71726798) is 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide.
What is the SMILES notation for 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide?
The canonical SMILES for 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide is CCc1n(CC(=O)c2ccc(F)cc2)cc[n+]1Cc1c(-c2ccccc2)oc2ccccc12.[Br-].
What is the InChIKey of 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide?
The InChIKey is WACXHLGBVYKPPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H24FN2O2.BrH/c1-2-27-30(16-17-31(27)19-25(32)20-12-14-22(29)15-13-20)18-24-23-10-6-7-11-26(23)33-28(24)21-8-4-3-5-9-21;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide?
2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide has a molecular weight of 519.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide is sourced from PubChem (CID 71726798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).