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

C28H24FN2O2+ — CID 71726799

IUPAC2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCCc1n(CC(=O)c2ccc(F)cc2)cc[n+]1Cc1c(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C28H24FN2O2/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/q+1
InChIKeyGBILPDJVHLPFKN-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.82
Rot. Bonds7

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

2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 71726799) has the molecular formula C28H24FN2O2+ and a molecular weight of 439.51 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.

Molecular Properties

Compound Name2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID71726799
Molecular FormulaC28H24FN2O2+
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCCc1n(CC(=O)c2ccc(F)cc2)cc[n+]1Cc1c(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C28H24FN2O2/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/q+1
InChIKeyGBILPDJVHLPFKN-UHFFFAOYSA-N
XLogP5.82
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.82
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?
The IUPAC name of 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone (CID 71726799) is 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone.
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?
The canonical SMILES for 2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone is CCc1n(CC(=O)c2ccc(F)cc2)cc[n+]1Cc1c(-c2ccccc2)oc2ccccc12.
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?
The InChIKey is GBILPDJVHLPFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN2O2/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/q+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?
2-[2-ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 439.51 g/mol, XLogP of 5.82, 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 is sourced from PubChem (CID 71726799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).