3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium

C18H15Cl2FN3O3+ — CID 71589995

IUPAC3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium
SMILESO=[N+]([O-])c1c[n+](CC(OCc2ccc(F)cc2)c2ccc(Cl)cc2Cl)c[nH]1
InChIInChI=1S/C18H14Cl2FN3O3/c19-13-3-6-15(16(20)7-13)17(8-23-9-18(22-11-23)24(25)26)27-10-12-1-4-14(21)5-2-12/h1-7,9,11,17H,8,10H2/p+1
InChIKeyCRTHYQKBIKJNIJ-UHFFFAOYSA-O
MW411.24 g/mol
LogP4.61
Rot. Bonds7

About 3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium

3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium (PubChem CID 71589995) has the molecular formula C18H15Cl2FN3O3+ and a molecular weight of 411.24 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium
PubChem CID71589995
Molecular FormulaC18H15Cl2FN3O3+
Molecular Weight411.24 g/mol
Exact Mass410.05
IUPAC Name3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium
SMILESO=[N+]([O-])c1c[n+](CC(OCc2ccc(F)cc2)c2ccc(Cl)cc2Cl)c[nH]1
InChIInChI=1S/C18H14Cl2FN3O3/c19-13-3-6-15(16(20)7-13)17(8-23-9-18(22-11-23)24(25)26)27-10-12-1-4-14(21)5-2-12/h1-7,9,11,17H,8,10H2/p+1
InChIKeyCRTHYQKBIKJNIJ-UHFFFAOYSA-O
XLogP4.61
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium (CID 71589995) is 3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium is O=[N+]([O-])c1c[n+](CC(OCc2ccc(F)cc2)c2ccc(Cl)cc2Cl)c[nH]1.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium?
The InChIKey is CRTHYQKBIKJNIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14Cl2FN3O3/c19-13-3-6-15(16(20)7-13)17(8-23-9-18(22-11-23)24(25)26)27-10-12-1-4-14(21)5-2-12/h1-7,9,11,17H,8,10H2/p+1.
What are the key properties of 3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium?
3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium has a molecular weight of 411.24 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methoxy]ethyl]-5-nitro-1H-imidazol-3-ium is sourced from PubChem (CID 71589995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).