1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride

C27H29Cl3N2OS — CID 173455853

IUPAC1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride
SMILESCl.Clc1ccc(COC(CN2C=CN(CCCSc3ccccc3)C2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H28Cl2N2OS.ClH/c28-24-11-7-22(8-12-24)20-32-27(23-9-13-25(29)14-10-23)19-31-17-16-30(21-31)15-4-18-33-26-5-2-1-3-6-26;/h1-3,5-14,16-17,27H,4,15,18-21H2;1H
InChIKeyPZBHMJUSSXBROD-UHFFFAOYSA-N
MW535.97 g/mol
LogP7.90
Rot. Bonds11

About 1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride

1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride (PubChem CID 173455853) has the molecular formula C27H29Cl3N2OS and a molecular weight of 535.97 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride
PubChem CID173455853
Molecular FormulaC27H29Cl3N2OS
Molecular Weight535.97 g/mol
Exact Mass534.11
IUPAC Name1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride
SMILESCl.Clc1ccc(COC(CN2C=CN(CCCSc3ccccc3)C2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H28Cl2N2OS.ClH/c28-24-11-7-22(8-12-24)20-32-27(23-9-13-25(29)14-10-23)19-31-17-16-30(21-31)15-4-18-33-26-5-2-1-3-6-26;/h1-3,5-14,16-17,27H,4,15,18-21H2;1H
InChIKeyPZBHMJUSSXBROD-UHFFFAOYSA-N
XLogP7.90
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.97
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride (CID 173455853) is 1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride is Cl.Clc1ccc(COC(CN2C=CN(CCCSc3ccccc3)C2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride?
The InChIKey is PZBHMJUSSXBROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2OS.ClH/c28-24-11-7-22(8-12-24)20-32-27(23-9-13-25(29)14-10-23)19-31-17-16-30(21-31)15-4-18-33-26-5-2-1-3-6-26;/h1-3,5-14,16-17,27H,4,15,18-21H2;1H.
What are the key properties of 1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride?
1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride has a molecular weight of 535.97 g/mol, XLogP of 7.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]-3-(3-phenylsulfanylpropyl)-2H-imidazole;hydrochloride is sourced from PubChem (CID 173455853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).