2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-phenylpropanamide;hydrobromide

C27H26BrCl4N3O2 — CID 173455591

About 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-phenylpropanamide;hydrobromide

2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-phenylpropanamide;hydrobromide (PubChem CID 173455591) has the molecular formula C27H26BrCl4N3O2 and a molecular weight of 646.24 g/mol. Its IUPAC name is 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-phenylpropanamide;hydrobromide.

Molecular Properties

• Compound Name: 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-phenylpropanamide;hydrobromide
• PubChem CID: 173455591
• Molecular Formula: C27H26BrCl4N3O2
• Molecular Weight: 646.24 g/mol
• Exact Mass: 643.00
• IUPAC Name: 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-phenylpropanamide;hydrobromide
• SMILES: Br.CC(C(=O)Nc1ccccc1)N1C=CN(C(Cl)C(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C27H25Cl4N3O2.BrH/c1-18(27(35)32-23-5-3-2-4-6-23)33-13-14-34(17-33)26(31)25(19-7-10-21(28)11-8-19)36-16-20-9-12-22(29)15-24(20)30;/h2-15,18,25-26H,16-17H2,1H3,(H,32,35);1H
• InChIKey: XNXJVSRWLUVXRE-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.24
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-phenylpropanamide;hydrobromide?

The IUPAC name of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-phenylpropanamide;hydrobromide (CID 173455591) is 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-phenylpropanamide;hydrobromide.

What is the SMILES notation for 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-phenylpropanamide;hydrobromide?

The canonical SMILES for 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-phenylpropanamide;hydrobromide is Br.CC(C(=O)Nc1ccccc1)N1C=CN(C(Cl)C(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-phenylpropanamide;hydrobromide?

The InChIKey is XNXJVSRWLUVXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl4N3O2.BrH/c1-18(27(35)32-23-5-3-2-4-6-23)33-13-14-34(17-33)26(31)25(19-7-10-21(28)11-8-19)36-16-20-9-12-22(29)15-24(20)30;/h2-15,18,25-26H,16-17H2,1H3,(H,32,35);1H.

What are the key properties of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-phenylpropanamide;hydrobromide?

2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-phenylpropanamide;hydrobromide has a molecular weight of 646.24 g/mol, XLogP of 8.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-phenylpropanamide;hydrobromide is sourced from PubChem (CID 173455591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).