1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-2H-imidazole;nitric acid

C26H25Cl4N3O4 — CID 173455981

About 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-2H-imidazole;nitric acid

1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-2H-imidazole;nitric acid (PubChem CID 173455981) has the molecular formula C26H25Cl4N3O4 and a molecular weight of 585.32 g/mol. Its IUPAC name is 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-2H-imidazole;nitric acid.

Molecular Properties

• Compound Name: 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-2H-imidazole;nitric acid
• PubChem CID: 173455981
• Molecular Formula: C26H25Cl4N3O4
• Molecular Weight: 585.32 g/mol
• Exact Mass: 583.06
• IUPAC Name: 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-2H-imidazole;nitric acid
• SMILES: Clc1ccc(C(OCc2ccc(Cl)cc2Cl)C(Cl)N2C=CN(CCc3ccccc3)C2)cc1.O=[N+]([O-])O
• InChI: InChI=1S/C26H24Cl4N2O.HNO3/c27-22-9-6-20(7-10-22)25(33-17-21-8-11-23(28)16-24(21)29)26(30)32-15-14-31(18-32)13-12-19-4-2-1-3-5-19;2-1(3)4/h1-11,14-16,25-26H,12-13,17-18H2;(H,2,3,4)
• InChIKey: UPSMTTNWISCMBH-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 79.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.32
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
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-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-2H-imidazole;nitric acid?

The IUPAC name of 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-2H-imidazole;nitric acid (CID 173455981) is 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-2H-imidazole;nitric acid.

What is the SMILES notation for 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-2H-imidazole;nitric acid?

The canonical SMILES for 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-2H-imidazole;nitric acid is Clc1ccc(C(OCc2ccc(Cl)cc2Cl)C(Cl)N2C=CN(CCc3ccccc3)C2)cc1.O=[N+]([O-])O.

What is the InChIKey of 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-2H-imidazole;nitric acid?

The InChIKey is UPSMTTNWISCMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl4N2O.HNO3/c27-22-9-6-20(7-10-22)25(33-17-21-8-11-23(28)16-24(21)29)26(30)32-15-14-31(18-32)13-12-19-4-2-1-3-5-19;2-1(3)4/h1-11,14-16,25-26H,12-13,17-18H2;(H,2,3,4).

What are the key properties of 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-2H-imidazole;nitric acid?

1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-2H-imidazole;nitric acid has a molecular weight of 585.32 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)-2H-imidazole;nitric acid is sourced from PubChem (CID 173455981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).