1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride

C28H27Cl4FN2O — CID 86734655

IUPAC1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride
SMILESCCCCOC(C[n+]1ccn(C(c2ccc(F)cc2)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1Cl.[Cl-]
InChIInChI=1S/C28H27Cl3FN2O.ClH/c1-2-3-16-35-27(25-13-10-23(30)17-26(25)31)18-33-14-15-34(19-33)28(20-4-8-22(29)9-5-20)21-6-11-24(32)12-7-21;/h4-15,17,19,27-28H,2-3,16,18H2,1H3;1H/q+1;/p-1
InChIKeyINYJVGXGBYBTEU-UHFFFAOYSA-M
MW568.35 g/mol
LogP5.07
Rot. Bonds10

About 1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride

1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride (PubChem CID 86734655) has the molecular formula C28H27Cl4FN2O and a molecular weight of 568.35 g/mol. Its IUPAC name is 1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride.

Molecular Properties

Compound Name1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride
PubChem CID86734655
Molecular FormulaC28H27Cl4FN2O
Molecular Weight568.35 g/mol
Exact Mass566.09
IUPAC Name1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride
SMILESCCCCOC(C[n+]1ccn(C(c2ccc(F)cc2)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1Cl.[Cl-]
InChIInChI=1S/C28H27Cl3FN2O.ClH/c1-2-3-16-35-27(25-13-10-23(30)17-26(25)31)18-33-14-15-34(19-33)28(20-4-8-22(29)9-5-20)21-6-11-24(32)12-7-21;/h4-15,17,19,27-28H,2-3,16,18H2,1H3;1H/q+1;/p-1
InChIKeyINYJVGXGBYBTEU-UHFFFAOYSA-M
XLogP5.07
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.35
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[bis(2,4-dichlorophenyl)methyl]-3-octadecylimidazol-3-ium bromide
CID 56661537
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-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide
CID 21443149
1-(1-butoxybutyl)-4-chlorobenzene
CID 56977636
1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid
CID 161064059
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
ethyl 6-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]hexanoate
CID 139779356
1-[2-[(2-chloro-4-methylphenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-3-prop-2-ynylimidazol-1-ium
CID 156642042
3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium
CID 71589995
1-[2-[3-(4-chlorophenoxy)propoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 3054320
[2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate
CID 173429455
2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 21443340

Frequently Asked Questions

What is the IUPAC name of 1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride?
The IUPAC name of 1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride (CID 86734655) is 1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride.
What is the SMILES notation for 1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride?
The canonical SMILES for 1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride is CCCCOC(C[n+]1ccn(C(c2ccc(F)cc2)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1Cl.[Cl-].
What is the InChIKey of 1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride?
The InChIKey is INYJVGXGBYBTEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27Cl3FN2O.ClH/c1-2-3-16-35-27(25-13-10-23(30)17-26(25)31)18-33-14-15-34(19-33)28(20-4-8-22(29)9-5-20)21-6-11-24(32)12-7-21;/h4-15,17,19,27-28H,2-3,16,18H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride?
1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride has a molecular weight of 568.35 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride is sourced from PubChem (CID 86734655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).