2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole

C27H23ClN2O2S — CID 21369635

IUPAC2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole
SMILESClc1ccc(OCCSc2nc3ccccc3n2CCOc2cccc3ccccc23)cc1
InChIInChI=1S/C27H23ClN2O2S/c28-21-12-14-22(15-13-21)31-18-19-33-27-29-24-9-3-4-10-25(24)30(27)16-17-32-26-11-5-7-20-6-1-2-8-23(20)26/h1-15H,16-19H2
InChIKeyJVCPXEHLSGHOQA-UHFFFAOYSA-N
MW475.01 g/mol
LogP7.09
Rot. Bonds9

About 2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole

2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole (PubChem CID 21369635) has the molecular formula C27H23ClN2O2S and a molecular weight of 475.01 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole
PubChem CID21369635
Molecular FormulaC27H23ClN2O2S
Molecular Weight475.01 g/mol
Exact Mass474.12
IUPAC Name2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole
SMILESClc1ccc(OCCSc2nc3ccccc3n2CCOc2cccc3ccccc23)cc1
InChIInChI=1S/C27H23ClN2O2S/c28-21-12-14-22(15-13-21)31-18-19-33-27-29-24-9-3-4-10-25(24)30(27)16-17-32-26-11-5-7-20-6-1-2-8-23(20)26/h1-15H,16-19H2
InChIKeyJVCPXEHLSGHOQA-UHFFFAOYSA-N
XLogP7.09
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 2772456
3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2856865
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000527
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-(2-methoxyethyl)benzimidazole
CID 112775589
1-(2-methoxyethyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazole
CID 22509756
2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]ethanol
CID 575539
2-[1-(4-chlorophenoxy)ethyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole
CID 16999005
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2772727
1-[2-(4-chlorophenoxy)ethyl]-2-(trifluoromethyl)benzimidazole
CID 611619
1-[2-(4-chlorophenoxy)ethyl]-2-(3-chlorophenyl)benzimidazole
CID 17002011
1-ethyl-2-[2-(2-methoxyphenoxy)ethylsulfanyl]benzimidazole
CID 17027953
2-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]ethanol
CID 19242359

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole (CID 21369635) is 2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole is Clc1ccc(OCCSc2nc3ccccc3n2CCOc2cccc3ccccc23)cc1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole?
The InChIKey is JVCPXEHLSGHOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O2S/c28-21-12-14-22(15-13-21)31-18-19-33-27-29-24-9-3-4-10-25(24)30(27)16-17-32-26-11-5-7-20-6-1-2-8-23(20)26/h1-15H,16-19H2.
What are the key properties of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole?
2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole has a molecular weight of 475.01 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole is sourced from PubChem (CID 21369635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).