2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide

C26H21Cl4FN3O2+ — CID 21443340

IUPAC2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)Nc1ccc(F)cc1
InChIInChI=1S/C26H20Cl4FN3O2/c27-18-2-1-17(23(29)11-18)15-36-25(22-8-3-19(28)12-24(22)30)13-33-9-10-34(16-33)14-26(35)32-21-6-4-20(31)5-7-21/h1-12,16,25H,13-15H2/p+1
InChIKeyUUFHZHKKDSPARU-UHFFFAOYSA-O
MW568.28 g/mol
LogP7.13
Rot. Bonds9

About 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide

2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 21443340) has the molecular formula C26H21Cl4FN3O2+ and a molecular weight of 568.28 g/mol. Its IUPAC name is 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID21443340
Molecular FormulaC26H21Cl4FN3O2+
Molecular Weight568.28 g/mol
Exact Mass566.04
IUPAC Name2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)Nc1ccc(F)cc1
InChIInChI=1S/C26H20Cl4FN3O2/c27-18-2-1-17(23(29)11-18)15-36-25(22-8-3-19(28)12-24(22)30)13-33-9-10-34(16-33)14-26(35)32-21-6-4-20(31)5-7-21/h1-12,16,25H,13-15H2/p+1
InChIKeyUUFHZHKKDSPARU-UHFFFAOYSA-O
XLogP7.13
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.28
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 21443443
N-benzyl-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]acetamide chloride
CID 88823391
1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate
CID 88824007
1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate
CID 173456165
2-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate
CID 88823729
2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,6-dimethylphenyl)-N-ethylacetamide chloride
CID 21443142
N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride
CID 88824482
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-ethylimidazol-1-ium;chloride;dihydrochloride
CID 161296312
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;rhodium
CID 142358126
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium
CID 54536346
[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl] N-(3,4-dichlorophenyl)carbamate;chloride;hydrate
CID 88845341
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide (CID 21443340) is 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide is O=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is UUFHZHKKDSPARU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20Cl4FN3O2/c27-18-2-1-17(23(29)11-18)15-36-25(22-8-3-19(28)12-24(22)30)13-33-9-10-34(16-33)14-26(35)32-21-6-4-20(31)5-7-21/h1-12,16,25H,13-15H2/p+1.
What are the key properties of 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 568.28 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21443340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).