1-[2-[(5,7-dichloro-1-benzofuran-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid

C20H15Cl4N3O5 — CID 70500005

About 1-[2-[(5,7-dichloro-1-benzofuran-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid

1-[2-[(5,7-dichloro-1-benzofuran-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid (PubChem CID 70500005) has the molecular formula C20H15Cl4N3O5 and a molecular weight of 519.17 g/mol. Its IUPAC name is 1-[2-[(5,7-dichloro-1-benzofuran-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid.

Molecular Properties

• Compound Name: 1-[2-[(5,7-dichloro-1-benzofuran-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
• PubChem CID: 70500005
• Molecular Formula: C20H15Cl4N3O5
• Molecular Weight: 519.17 g/mol
• Exact Mass: 516.98
• IUPAC Name: 1-[2-[(5,7-dichloro-1-benzofuran-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
• SMILES: Clc1ccc(C(Cn2ccnc2)OCc2coc3c(Cl)cc(Cl)cc23)c(Cl)c1.O=[N+]([O-])O
• InChI: InChI=1S/C20H14Cl4N2O2.HNO3/c21-13-1-2-15(17(23)6-13)19(8-26-4-3-25-11-26)27-9-12-10-28-20-16(12)5-14(22)7-18(20)24;2-1(3)4/h1-7,10-11,19H,8-9H2;(H,2,3,4)
• InChIKey: BNOCVWZJPOCEID-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 103.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.17
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(5,7-dichloro-1-benzofuran-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?

The IUPAC name of 1-[2-[(5,7-dichloro-1-benzofuran-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid (CID 70500005) is 1-[2-[(5,7-dichloro-1-benzofuran-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid.

What is the SMILES notation for 1-[2-[(5,7-dichloro-1-benzofuran-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?

The canonical SMILES for 1-[2-[(5,7-dichloro-1-benzofuran-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid is Clc1ccc(C(Cn2ccnc2)OCc2coc3c(Cl)cc(Cl)cc23)c(Cl)c1.O=[N+]([O-])O.

What is the InChIKey of 1-[2-[(5,7-dichloro-1-benzofuran-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?

The InChIKey is BNOCVWZJPOCEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl4N2O2.HNO3/c21-13-1-2-15(17(23)6-13)19(8-26-4-3-25-11-26)27-9-12-10-28-20-16(12)5-14(22)7-18(20)24;2-1(3)4/h1-7,10-11,19H,8-9H2;(H,2,3,4).

What are the key properties of 1-[2-[(5,7-dichloro-1-benzofuran-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid?

1-[2-[(5,7-dichloro-1-benzofuran-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid has a molecular weight of 519.17 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(5,7-dichloro-1-benzofuran-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid is sourced from PubChem (CID 70500005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).