2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole

C21H13Cl2N3O2 — CID 3796368

IUPAC2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole
SMILESO=[N+]([O-])c1cc(-c2nc(-c3cccc(Cl)c3)c(-c3ccccc3)[nH]2)ccc1Cl
InChIInChI=1S/C21H13Cl2N3O2/c22-16-8-4-7-14(11-16)20-19(13-5-2-1-3-6-13)24-21(25-20)15-9-10-17(23)18(12-15)26(27)28/h1-12H,(H,24,25)
InChIKeyCTBLMZWVGNVSDI-UHFFFAOYSA-N
MW410.26 g/mol
LogP6.63
Rot. Bonds4

About 2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole

2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole (PubChem CID 3796368) has the molecular formula C21H13Cl2N3O2 and a molecular weight of 410.26 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole
PubChem CID3796368
Molecular FormulaC21H13Cl2N3O2
Molecular Weight410.26 g/mol
Exact Mass409.04
IUPAC Name2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole
SMILESO=[N+]([O-])c1cc(-c2nc(-c3cccc(Cl)c3)c(-c3ccccc3)[nH]2)ccc1Cl
InChIInChI=1S/C21H13Cl2N3O2/c22-16-8-4-7-14(11-16)20-19(13-5-2-1-3-6-13)24-21(25-20)15-9-10-17(23)18(12-15)26(27)28/h1-12H,(H,24,25)
InChIKeyCTBLMZWVGNVSDI-UHFFFAOYSA-N
XLogP6.63
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.26
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole (CID 3796368) is 2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole is O=[N+]([O-])c1cc(-c2nc(-c3cccc(Cl)c3)c(-c3ccccc3)[nH]2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole?
The InChIKey is CTBLMZWVGNVSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O2/c22-16-8-4-7-14(11-16)20-19(13-5-2-1-3-6-13)24-21(25-20)15-9-10-17(23)18(12-15)26(27)28/h1-12H,(H,24,25).
What are the key properties of 2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole?
2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole has a molecular weight of 410.26 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-4-(3-chlorophenyl)-5-phenyl-1H-imidazole is sourced from PubChem (CID 3796368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).