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

C30H22BrFN2O2 — CID 71726550

IUPAC1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
SMILESO=C(Cn1c[n+](Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21)c1ccc(F)cc1.[Br-]
InChIInChI=1S/C30H22FN2O2.BrH/c31-23-16-14-21(15-17-23)28(34)19-33-20-32(26-11-5-6-12-27(26)33)18-25-24-10-4-7-13-29(24)35-30(25)22-8-2-1-3-9-22;/h1-17,20H,18-19H2;1H/q+1;/p-1
InChIKeyQBOZVDJMACZSKO-UHFFFAOYSA-M
MW541.42 g/mol
LogP3.42
Rot. Bonds6

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

1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide (PubChem CID 71726550) has the molecular formula C30H22BrFN2O2 and a molecular weight of 541.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
PubChem CID71726550
Molecular FormulaC30H22BrFN2O2
Molecular Weight541.42 g/mol
Exact Mass540.08
IUPAC Name1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
SMILESO=C(Cn1c[n+](Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21)c1ccc(F)cc1.[Br-]
InChIInChI=1S/C30H22FN2O2.BrH/c31-23-16-14-21(15-17-23)28(34)19-33-20-32(26-11-5-6-12-27(26)33)18-25-24-10-4-7-13-29(24)35-30(25)22-8-2-1-3-9-22;/h1-17,20H,18-19H2;1H/q+1;/p-1
InChIKeyQBOZVDJMACZSKO-UHFFFAOYSA-M
XLogP3.42
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.42
LogP ≤ 53.42
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]benzimidazol-3-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide (CID 71726550) is 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide is O=C(Cn1c[n+](Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21)c1ccc(F)cc1.[Br-].
What is the InChIKey of 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
The InChIKey is QBOZVDJMACZSKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H22FN2O2.BrH/c31-23-16-14-21(15-17-23)28(34)19-33-20-32(26-11-5-6-12-27(26)33)18-25-24-10-4-7-13-29(24)35-30(25)22-8-2-1-3-9-22;/h1-17,20H,18-19H2;1H/q+1;/p-1.
What are the key properties of 1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide?
1-(4-fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide has a molecular weight of 541.42 g/mol, XLogP of 3.42, 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]benzimidazol-3-ium-1-yl]ethanone bromide is sourced from PubChem (CID 71726550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).