1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium;bromide;hydrate

C27H24BrCl4FN2O3 — CID 88823713

About 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium;bromide;hydrate

1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium;bromide;hydrate (PubChem CID 88823713) has the molecular formula C27H24BrCl4FN2O3 and a molecular weight of 665.21 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium;bromide;hydrate.

Molecular Properties

• Compound Name: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium;bromide;hydrate
• PubChem CID: 88823713
• Molecular Formula: C27H24BrCl4FN2O3
• Molecular Weight: 665.21 g/mol
• Exact Mass: 661.97
• IUPAC Name: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium;bromide;hydrate
• SMILES: Fc1ccc2c(c1)CC(Cn1cc[n+](CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c1)O2.O.[Br-]
• InChI: InChI=1S/C27H22Cl4FN2O2.BrH.H2O/c28-19-2-1-17(24(30)11-19)15-35-27(23-5-3-20(29)12-25(23)31)14-34-8-7-33(16-34)13-22-10-18-9-21(32)4-6-26(18)36-22;;/h1-9,11-12,16,22,27H,10,13-15H2;1H;1H2/q+1;;/p-1
• InChIKey: ZTPQPIAEGSPHGC-UHFFFAOYSA-M
• XLogP: 3.67
• TPSA: 58.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.21
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium;bromide;hydrate?

The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium;bromide;hydrate (CID 88823713) is 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium;bromide;hydrate.

What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium;bromide;hydrate?

The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium;bromide;hydrate is Fc1ccc2c(c1)CC(Cn1cc[n+](CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c1)O2.O.[Br-].

What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium;bromide;hydrate?

The InChIKey is ZTPQPIAEGSPHGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22Cl4FN2O2.BrH.H2O/c28-19-2-1-17(24(30)11-19)15-35-27(23-5-3-20(29)12-25(23)31)14-34-8-7-33(16-34)13-22-10-18-9-21(32)4-6-26(18)36-22;;/h1-9,11-12,16,22,27H,10,13-15H2;1H;1H2/q+1;;/p-1.

What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium;bromide;hydrate?

1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium;bromide;hydrate has a molecular weight of 665.21 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium;bromide;hydrate is sourced from PubChem (CID 88823713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).