1-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2-nitrophenyl)methyl]-2H-imidazole;hydrobromide

C25H22BrCl4N3O3 — CID 173456118

About 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2-nitrophenyl)methyl]-2H-imidazole;hydrobromide

1-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2-nitrophenyl)methyl]-2H-imidazole;hydrobromide (PubChem CID 173456118) has the molecular formula C25H22BrCl4N3O3 and a molecular weight of 634.19 g/mol. Its IUPAC name is 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2-nitrophenyl)methyl]-2H-imidazole;hydrobromide.

Molecular Properties

• Compound Name: 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2-nitrophenyl)methyl]-2H-imidazole;hydrobromide
• PubChem CID: 173456118
• Molecular Formula: C25H22BrCl4N3O3
• Molecular Weight: 634.19 g/mol
• Exact Mass: 630.96
• IUPAC Name: 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2-nitrophenyl)methyl]-2H-imidazole;hydrobromide
• SMILES: Br.O=[N+]([O-])c1ccccc1CN1C=CN(C(Cl)C(OCc2c(Cl)cccc2Cl)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C25H21Cl4N3O3.BrH/c26-19-10-8-17(9-11-19)24(35-15-20-21(27)5-3-6-22(20)28)25(29)31-13-12-30(16-31)14-18-4-1-2-7-23(18)32(33)34;/h1-13,24-25H,14-16H2;1H
• InChIKey: GQXLVLZNQGSREL-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 58.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.19
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2-nitrophenyl)methyl]-2H-imidazole;hydrobromide?

The IUPAC name of 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2-nitrophenyl)methyl]-2H-imidazole;hydrobromide (CID 173456118) is 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2-nitrophenyl)methyl]-2H-imidazole;hydrobromide.

What is the SMILES notation for 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2-nitrophenyl)methyl]-2H-imidazole;hydrobromide?

The canonical SMILES for 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2-nitrophenyl)methyl]-2H-imidazole;hydrobromide is Br.O=[N+]([O-])c1ccccc1CN1C=CN(C(Cl)C(OCc2c(Cl)cccc2Cl)c2ccc(Cl)cc2)C1.

What is the InChIKey of 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2-nitrophenyl)methyl]-2H-imidazole;hydrobromide?

The InChIKey is GQXLVLZNQGSREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl4N3O3.BrH/c26-19-10-8-17(9-11-19)24(35-15-20-21(27)5-3-6-22(20)28)25(29)31-13-12-30(16-31)14-18-4-1-2-7-23(18)32(33)34;/h1-13,24-25H,14-16H2;1H.

What are the key properties of 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2-nitrophenyl)methyl]-2H-imidazole;hydrobromide?

1-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2-nitrophenyl)methyl]-2H-imidazole;hydrobromide has a molecular weight of 634.19 g/mol, XLogP of 8.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-[(2-nitrophenyl)methyl]-2H-imidazole;hydrobromide is sourced from PubChem (CID 173456118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).