1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-2H-imidazole;hydrochloride

C27H23Cl7N2O — CID 173455838

About 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-2H-imidazole;hydrochloride

1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-2H-imidazole;hydrochloride (PubChem CID 173455838) has the molecular formula C27H23Cl7N2O and a molecular weight of 639.67 g/mol. Its IUPAC name is 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-2H-imidazole;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-2H-imidazole;hydrochloride
• PubChem CID: 173455838
• Molecular Formula: C27H23Cl7N2O
• Molecular Weight: 639.67 g/mol
• Exact Mass: 635.96
• IUPAC Name: 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-2H-imidazole;hydrochloride
• SMILES: Cl.Clc1ccc(C(OCc2ccc(Cl)cc2Cl)C(Cl)N2C=CN(C/C=C/c3ccc(Cl)cc3Cl)C2)cc1
• InChI: InChI=1S/C27H22Cl6N2O.ClH/c28-21-7-4-19(5-8-21)26(36-16-20-6-10-23(30)15-25(20)32)27(33)35-13-12-34(17-35)11-1-2-18-3-9-22(29)14-24(18)31;/h1-10,12-15,26-27H,11,16-17H2;1H/b2-1+
• InChIKey: LVOBBDIQHDDNJC-TYYBGVCCSA-N
• XLogP: 9.96
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.67
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-2H-imidazole;hydrochloride?

The IUPAC name of 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-2H-imidazole;hydrochloride (CID 173455838) is 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-2H-imidazole;hydrochloride.

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

The canonical SMILES for 1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-2H-imidazole;hydrochloride is Cl.Clc1ccc(C(OCc2ccc(Cl)cc2Cl)C(Cl)N2C=CN(C/C=C/c3ccc(Cl)cc3Cl)C2)cc1.

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

The InChIKey is LVOBBDIQHDDNJC-TYYBGVCCSA-N. The full InChI is InChI=1S/C27H22Cl6N2O.ClH/c28-21-7-4-19(5-8-21)26(36-16-20-6-10-23(30)15-25(20)32)27(33)35-13-12-34(17-35)11-1-2-18-3-9-22(29)14-24(18)31;/h1-10,12-15,26-27H,11,16-17H2;1H/b2-1+;.

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

1-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-2H-imidazole;hydrochloride has a molecular weight of 639.67 g/mol, XLogP of 9.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 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-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]-2H-imidazole;hydrochloride is sourced from PubChem (CID 173455838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).