2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-(4-fluorophenyl)ethanone;hydrate;hydrochloride

C26H24Cl5FN2O3 — CID 173455620

About 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-(4-fluorophenyl)ethanone;hydrate;hydrochloride

2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-(4-fluorophenyl)ethanone;hydrate;hydrochloride (PubChem CID 173455620) has the molecular formula C26H24Cl5FN2O3 and a molecular weight of 608.75 g/mol. Its IUPAC name is 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-(4-fluorophenyl)ethanone;hydrate;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-(4-fluorophenyl)ethanone;hydrate;hydrochloride
• PubChem CID: 173455620
• Molecular Formula: C26H24Cl5FN2O3
• Molecular Weight: 608.75 g/mol
• Exact Mass: 606.02
• IUPAC Name: 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-(4-fluorophenyl)ethanone;hydrate;hydrochloride
• SMILES: Cl.O.O=C(CN1C=CN(C(Cl)C(OCc2c(Cl)cccc2Cl)c2ccc(Cl)cc2)C1)c1ccc(F)cc1
• InChI: InChI=1S/C26H21Cl4FN2O2.ClH.H2O/c27-19-8-4-18(5-9-19)25(35-15-21-22(28)2-1-3-23(21)29)26(30)33-13-12-32(16-33)14-24(34)17-6-10-20(31)11-7-17;;/h1-13,25-26H,14-16H2;1H;1H2
• InChIKey: LLQARZLCXSYZAK-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 64.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-(4-fluorophenyl)ethanone;hydrate;hydrochloride?

The IUPAC name of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-(4-fluorophenyl)ethanone;hydrate;hydrochloride (CID 173455620) is 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-(4-fluorophenyl)ethanone;hydrate;hydrochloride.

What is the SMILES notation for 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-(4-fluorophenyl)ethanone;hydrate;hydrochloride?

The canonical SMILES for 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-(4-fluorophenyl)ethanone;hydrate;hydrochloride is Cl.O.O=C(CN1C=CN(C(Cl)C(OCc2c(Cl)cccc2Cl)c2ccc(Cl)cc2)C1)c1ccc(F)cc1.

What is the InChIKey of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-(4-fluorophenyl)ethanone;hydrate;hydrochloride?

The InChIKey is LLQARZLCXSYZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl4FN2O2.ClH.H2O/c27-19-8-4-18(5-9-19)25(35-15-21-22(28)2-1-3-23(21)29)26(30)33-13-12-32(16-33)14-24(34)17-6-10-20(31)11-7-17;;/h1-13,25-26H,14-16H2;1H;1H2.

What are the key properties of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-(4-fluorophenyl)ethanone;hydrate;hydrochloride?

2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-(4-fluorophenyl)ethanone;hydrate;hydrochloride has a molecular weight of 608.75 g/mol, XLogP of 7.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-(4-fluorophenyl)ethanone;hydrate;hydrochloride is sourced from PubChem (CID 173455620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).