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

C30H22BrFN2O2 — CID 71510045

IUPAC2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
SMILESO=C(C[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccc(F)cc1.[Br-]
InChIInChI=1S/C30H22FN2O2.BrH/c31-24-16-14-21(15-17-24)27(34)19-32-20-33(26-12-6-5-11-25(26)32)30(22-8-2-1-3-9-22)29-18-23-10-4-7-13-28(23)35-29;/h1-18,20,30H,19H2;1H/q+1;/p-1
InChIKeyXLRDQVNPFPKQGZ-UHFFFAOYSA-M
MW541.42 g/mol
LogP3.34
Rot. Bonds6

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

2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide (PubChem CID 71510045) has the molecular formula C30H22BrFN2O2 and a molecular weight of 541.42 g/mol. Its IUPAC name is 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide.

Molecular Properties

Compound Name2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
PubChem CID71510045
Molecular FormulaC30H22BrFN2O2
Molecular Weight541.42 g/mol
Exact Mass540.08
IUPAC Name2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
SMILESO=C(C[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccc(F)cc1.[Br-]
InChIInChI=1S/C30H22FN2O2.BrH/c31-24-16-14-21(15-17-24)27(34)19-32-20-33(26-12-6-5-11-25(26)32)30(22-8-2-1-3-9-22)29-18-23-10-4-7-13-28(23)35-29;/h1-18,20,30H,19H2;1H/q+1;/p-1
InChIKeyXLRDQVNPFPKQGZ-UHFFFAOYSA-M
XLogP3.34
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 ≤ 53.34
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-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide?
The IUPAC name of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide (CID 71510045) is 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide.
What is the SMILES notation for 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide?
The canonical SMILES for 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide is O=C(C[n+]1cn(C(c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccc(F)cc1.[Br-].
What is the InChIKey of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide?
The InChIKey is XLRDQVNPFPKQGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H22FN2O2.BrH/c31-24-16-14-21(15-17-24)27(34)19-32-20-33(26-12-6-5-11-25(26)32)30(22-8-2-1-3-9-22)29-18-23-10-4-7-13-28(23)35-29;/h1-18,20,30H,19H2;1H/q+1;/p-1.
What are the key properties of 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide?
2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide has a molecular weight of 541.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide is sourced from PubChem (CID 71510045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).