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

C29H30BrCl4N3O4 — CID 173455800

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

1-[(2-butoxy-4-nitrophenyl)methyl]-3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazole;hydrobromide (PubChem CID 173455800) has the molecular formula C29H30BrCl4N3O4 and a molecular weight of 706.29 g/mol. Its IUPAC name is 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazole;hydrobromide.

Molecular Properties

• Compound Name: 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazole;hydrobromide
• PubChem CID: 173455800
• Molecular Formula: C29H30BrCl4N3O4
• Molecular Weight: 706.29 g/mol
• Exact Mass: 703.02
• IUPAC Name: 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazole;hydrobromide
• SMILES: Br.CCCCOc1cc([N+](=O)[O-])ccc1CN1C=CN(C(Cl)C(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C29H29Cl4N3O4.BrH/c1-2-3-14-39-27-16-25(36(37)38)11-7-21(27)17-34-12-13-35(19-34)29(33)28(20-4-8-23(30)9-5-20)40-18-22-6-10-24(31)15-26(22)32;/h4-13,15-16,28-29H,2-3,14,17-19H2,1H3;1H
• InChIKey: ZHKVHWRVHBCDHU-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 68.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.29
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-butoxy-4-nitrophenyl)methyl]-3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazole;hydrobromide?

The IUPAC name of 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazole;hydrobromide (CID 173455800) is 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazole;hydrobromide.

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

The canonical SMILES for 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazole;hydrobromide is Br.CCCCOc1cc([N+](=O)[O-])ccc1CN1C=CN(C(Cl)C(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)C1.

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

The InChIKey is ZHKVHWRVHBCDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl4N3O4.BrH/c1-2-3-14-39-27-16-25(36(37)38)11-7-21(27)17-34-12-13-35(19-34)29(33)28(20-4-8-23(30)9-5-20)40-18-22-6-10-24(31)15-26(22)32;/h4-13,15-16,28-29H,2-3,14,17-19H2,1H3;1H.

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

1-[(2-butoxy-4-nitrophenyl)methyl]-3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazole;hydrobromide has a molecular weight of 706.29 g/mol, XLogP of 9.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-butoxy-4-nitrophenyl)methyl]-3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazole;hydrobromide is sourced from PubChem (CID 173455800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).