1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide

C24H19BrN2O — CID 70685479

IUPAC1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide
SMILES[Br-].c1ccc(C[n+]2ccn(-c3ccc(-c4cc5ccccc5o4)cc3)c2)cc1
InChIInChI=1S/C24H19N2O.BrH/c1-2-6-19(7-3-1)17-25-14-15-26(18-25)22-12-10-20(11-13-22)24-16-21-8-4-5-9-23(21)27-24;/h1-16,18H,17H2;1H/q+1;/p-1
InChIKeyHFYFJLJRGYKREW-UHFFFAOYSA-M
MW431.33 g/mol
LogP2.23
Rot. Bonds4

About 1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide

1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide (PubChem CID 70685479) has the molecular formula C24H19BrN2O and a molecular weight of 431.33 g/mol. Its IUPAC name is 1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide
PubChem CID70685479
Molecular FormulaC24H19BrN2O
Molecular Weight431.33 g/mol
Exact Mass430.07
IUPAC Name1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide
SMILES[Br-].c1ccc(C[n+]2ccn(-c3ccc(-c4cc5ccccc5o4)cc3)c2)cc1
InChIInChI=1S/C24H19N2O.BrH/c1-2-6-19(7-3-1)17-25-14-15-26(18-25)22-12-10-20(11-13-22)24-16-21-8-4-5-9-23(21)27-24;/h1-16,18H,17H2;1H/q+1;/p-1
InChIKeyHFYFJLJRGYKREW-UHFFFAOYSA-M
XLogP2.23
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(benzofuran-2-yl(4-chlorophenyl)methyl)-1H-imidazole
CID 9972577
{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-pyrazin-2-yl-amine
CID 11695489
3-(2,3-Dihydro-benzofuran-5-yl)-2-(4-imidazol-1-yl-phenyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 44387677
2-Benzo[b]furan-2-yl-5-imidazol-1-ylmethyl-pyridine
CID 70691516
3-(3-Imidazol-1-ylpropylamino)xanthen-9-one
CID 24794286
4-(1-benzofuran-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157209
5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
Sodium 6-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]hexanoate
CID 53319847
Sodium 10-[4-(4-imidazol-1-ylbenzoyl)-2-methylphenoxy]decanoate
CID 53326394
2-[2-Ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 71726798
2-[3-(1-Dibenzofuran-2-ylethyl)-2-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 72205817
2-[3-(1-Dibenzofuran-2-ylethyl)-2-methylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 72205823

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide?
The IUPAC name of 1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide (CID 70685479) is 1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide.
What is the SMILES notation for 1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide?
The canonical SMILES for 1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide is [Br-].c1ccc(C[n+]2ccn(-c3ccc(-c4cc5ccccc5o4)cc3)c2)cc1.
What is the InChIKey of 1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide?
The InChIKey is HFYFJLJRGYKREW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19N2O.BrH/c1-2-6-19(7-3-1)17-25-14-15-26(18-25)22-12-10-20(11-13-22)24-16-21-8-4-5-9-23(21)27-24;/h1-16,18H,17H2;1H/q+1;/p-1.
What are the key properties of 1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide?
1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide has a molecular weight of 431.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide is sourced from PubChem (CID 70685479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).