1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole

C22H24Cl2N2OS — CID 21402393

IUPAC1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
SMILESCCCCOc1ccc(C(Cn2ccnc2)SCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H24Cl2N2OS/c1-2-3-12-27-20-8-5-17(6-9-20)22(14-26-11-10-25-16-26)28-15-18-4-7-19(23)13-21(18)24/h4-11,13,16,22H,2-3,12,14-15H2,1H3
InChIKeyGVMYAOKKWQSBHY-UHFFFAOYSA-N
MW435.42 g/mol
LogP7.04
Rot. Bonds10

About 1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole

1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole (PubChem CID 21402393) has the molecular formula C22H24Cl2N2OS and a molecular weight of 435.42 g/mol. Its IUPAC name is 1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole.

Molecular Properties

Compound Name1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
PubChem CID21402393
Molecular FormulaC22H24Cl2N2OS
Molecular Weight435.42 g/mol
Exact Mass434.10
IUPAC Name1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
SMILESCCCCOc1ccc(C(Cn2ccnc2)SCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H24Cl2N2OS/c1-2-3-12-27-20-8-5-17(6-9-20)22(14-26-11-10-25-16-26)28-15-18-4-7-19(23)13-21(18)24/h4-11,13,16,22H,2-3,12,14-15H2,1H3
InChIKeyGVMYAOKKWQSBHY-UHFFFAOYSA-N
XLogP7.04
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402379
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]decyl]imidazole
CID 21415121
1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole
CID 21415321
1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole
CID 21402322
1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411
1-[5-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)pentyl]imidazole
CID 3006879
1-[2-[3-(4-chlorophenoxy)propoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 3054320
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]-2-(2-propan-2-ylcyclohexyl)ethyl]imidazole
CID 21415400
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol
CID 20572789
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 21422336
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-[4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethyl]imidazole
CID 21402330

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole?
The IUPAC name of 1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole (CID 21402393) is 1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole.
What is the SMILES notation for 1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole?
The canonical SMILES for 1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole is CCCCOc1ccc(C(Cn2ccnc2)SCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole?
The InChIKey is GVMYAOKKWQSBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2OS/c1-2-3-12-27-20-8-5-17(6-9-20)22(14-26-11-10-25-16-26)28-15-18-4-7-19(23)13-21(18)24/h4-11,13,16,22H,2-3,12,14-15H2,1H3.
What are the key properties of 1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole?
1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole has a molecular weight of 435.42 g/mol, XLogP of 7.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole is sourced from PubChem (CID 21402393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).