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

C31H31Cl5N2O3 — CID 173455637

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

1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(3-naphthalen-2-yloxypropyl)-2H-imidazole;hydrate;hydrochloride (PubChem CID 173455637) has the molecular formula C31H31Cl5N2O3 and a molecular weight of 656.87 g/mol. Its IUPAC name is 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(3-naphthalen-2-yloxypropyl)-2H-imidazole;hydrate;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(3-naphthalen-2-yloxypropyl)-2H-imidazole;hydrate;hydrochloride
• PubChem CID: 173455637
• Molecular Formula: C31H31Cl5N2O3
• Molecular Weight: 656.87 g/mol
• Exact Mass: 654.08
• IUPAC Name: 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(3-naphthalen-2-yloxypropyl)-2H-imidazole;hydrate;hydrochloride
• SMILES: Cl.Clc1ccc(C(OCc2ccc(Cl)cc2Cl)C(Cl)N2C=CN(CCCOc3ccc4ccccc4c3)C2)cc1.O
• InChI: InChI=1S/C31H28Cl4N2O2.ClH.H2O/c32-26-10-6-23(7-11-26)30(39-20-25-8-12-27(33)19-29(25)34)31(35)37-16-15-36(21-37)14-3-17-38-28-13-9-22-4-1-2-5-24(22)18-28;;/h1-2,4-13,15-16,18-19,30-31H,3,14,17,20-21H2;1H;1H2
• InChIKey: QYKNAAKNCBHJCY-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 56.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.87
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(3-naphthalen-2-yloxypropyl)-2H-imidazole;hydrate;hydrochloride?

The IUPAC name of 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(3-naphthalen-2-yloxypropyl)-2H-imidazole;hydrate;hydrochloride (CID 173455637) is 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(3-naphthalen-2-yloxypropyl)-2H-imidazole;hydrate;hydrochloride.

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

The canonical SMILES for 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(3-naphthalen-2-yloxypropyl)-2H-imidazole;hydrate;hydrochloride is Cl.Clc1ccc(C(OCc2ccc(Cl)cc2Cl)C(Cl)N2C=CN(CCCOc3ccc4ccccc4c3)C2)cc1.O.

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

The InChIKey is QYKNAAKNCBHJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl4N2O2.ClH.H2O/c32-26-10-6-23(7-11-26)30(39-20-25-8-12-27(33)19-29(25)34)31(35)37-16-15-36(21-37)14-3-17-38-28-13-9-22-4-1-2-5-24(22)18-28;;/h1-2,4-13,15-16,18-19,30-31H,3,14,17,20-21H2;1H;1H2.

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

1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(3-naphthalen-2-yloxypropyl)-2H-imidazole;hydrate;hydrochloride has a molecular weight of 656.87 g/mol, XLogP of 8.74, 11 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-(3-naphthalen-2-yloxypropyl)-2H-imidazole;hydrate;hydrochloride is sourced from PubChem (CID 173455637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).