1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-naphthalen-2-yloxyethyl)-2H-imidazole;hydrate;hydrobromide

C30H29BrCl4N2O3 — CID 173456063

About 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-naphthalen-2-yloxyethyl)-2H-imidazole;hydrate;hydrobromide

1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-naphthalen-2-yloxyethyl)-2H-imidazole;hydrate;hydrobromide (PubChem CID 173456063) has the molecular formula C30H29BrCl4N2O3 and a molecular weight of 687.29 g/mol. Its IUPAC name is 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-naphthalen-2-yloxyethyl)-2H-imidazole;hydrate;hydrobromide.

Molecular Properties

• Compound Name: 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-naphthalen-2-yloxyethyl)-2H-imidazole;hydrate;hydrobromide
• PubChem CID: 173456063
• Molecular Formula: C30H29BrCl4N2O3
• Molecular Weight: 687.29 g/mol
• Exact Mass: 684.01
• IUPAC Name: 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-naphthalen-2-yloxyethyl)-2H-imidazole;hydrate;hydrobromide
• SMILES: Br.Clc1ccc(C(OCc2ccc(Cl)cc2Cl)C(Cl)N2C=CN(CCOc3ccc4ccccc4c3)C2)cc1.O
• InChI: InChI=1S/C30H26Cl4N2O2.BrH.H2O/c31-25-9-5-22(6-10-25)29(38-19-24-7-11-26(32)18-28(24)33)30(34)36-14-13-35(20-36)15-16-37-27-12-8-21-3-1-2-4-23(21)17-27;;/h1-14,17-18,29-30H,15-16,19-20H2;1H;1H2
• InChIKey: DSBNIJCCSOFZIE-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 56.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.29
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
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 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-naphthalen-2-yloxyethyl)-2H-imidazole;hydrate;hydrobromide?

The IUPAC name of 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-naphthalen-2-yloxyethyl)-2H-imidazole;hydrate;hydrobromide (CID 173456063) is 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-naphthalen-2-yloxyethyl)-2H-imidazole;hydrate;hydrobromide.

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

The canonical SMILES for 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-naphthalen-2-yloxyethyl)-2H-imidazole;hydrate;hydrobromide is Br.Clc1ccc(C(OCc2ccc(Cl)cc2Cl)C(Cl)N2C=CN(CCOc3ccc4ccccc4c3)C2)cc1.O.

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

The InChIKey is DSBNIJCCSOFZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl4N2O2.BrH.H2O/c31-25-9-5-22(6-10-25)29(38-19-24-7-11-26(32)18-28(24)33)30(34)36-14-13-35(20-36)15-16-37-27-12-8-21-3-1-2-4-23(21)17-27;;/h1-14,17-18,29-30H,15-16,19-20H2;1H;1H2.

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

1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-naphthalen-2-yloxyethyl)-2H-imidazole;hydrate;hydrobromide has a molecular weight of 687.29 g/mol, XLogP of 8.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-naphthalen-2-yloxyethyl)-2H-imidazole;hydrate;hydrobromide is sourced from PubChem (CID 173456063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).