1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid

C21H22Cl3N3O5 — CID 3054941

About 1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid

1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid (PubChem CID 3054941) has the molecular formula C21H22Cl3N3O5 and a molecular weight of 502.78 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid.

Molecular Properties

• Compound Name: 1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
• PubChem CID: 3054941
• Molecular Formula: C21H22Cl3N3O5
• Molecular Weight: 502.78 g/mol
• Exact Mass: 501.06
• IUPAC Name: 1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
• SMILES: Clc1ccc(OCCCCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
• InChI: InChI=1S/C21H21Cl3N2O2.HNO3/c22-16-3-6-18(7-4-16)27-11-1-2-12-28-21(14-26-10-9-25-15-26)19-8-5-17(23)13-20(19)24;2-1(3)4/h3-10,13,15,21H,1-2,11-12,14H2;(H,2,3,4)
• InChIKey: ATEAHSCHVDMVOT-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 99.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.78
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?

The IUPAC name of 1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid (CID 3054941) is 1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid.

What is the SMILES notation for 1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?

The canonical SMILES for 1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid is Clc1ccc(OCCCCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O.

What is the InChIKey of 1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?

The InChIKey is ATEAHSCHVDMVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N2O2.HNO3/c22-16-3-6-18(7-4-16)27-11-1-2-12-28-21(14-26-10-9-25-15-26)19-8-5-17(23)13-20(19)24;2-1(3)4/h3-10,13,15,21H,1-2,11-12,14H2;(H,2,3,4).

What are the key properties of 1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?

1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid has a molecular weight of 502.78 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid is sourced from PubChem (CID 3054941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).