1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole

C24H24N2O2S — CID 3114779

IUPAC1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole
SMILESCc1ccc(OCCn2c(SCCOc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C24H24N2O2S/c1-19-11-13-21(14-12-19)27-16-15-26-23-10-6-5-9-22(23)25-24(26)29-18-17-28-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3
InChIKeyPNCBJXVNIRRHJP-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.59
Rot. Bonds9

About 1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole

1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole (PubChem CID 3114779) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole.

Molecular Properties

Compound Name1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole
PubChem CID3114779
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole
SMILESCc1ccc(OCCn2c(SCCOc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C24H24N2O2S/c1-19-11-13-21(14-12-19)27-16-15-26-23-10-6-5-9-22(23)25-24(26)29-18-17-28-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3
InChIKeyPNCBJXVNIRRHJP-UHFFFAOYSA-N
XLogP5.59
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole 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-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole?
The IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole (CID 3114779) is 1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole.
What is the SMILES notation for 1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole?
The canonical SMILES for 1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole is Cc1ccc(OCCn2c(SCCOc3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of 1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole?
The InChIKey is PNCBJXVNIRRHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-19-11-13-21(14-12-19)27-16-15-26-23-10-6-5-9-22(23)25-24(26)29-18-17-28-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3.
What are the key properties of 1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole?
1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole has a molecular weight of 404.54 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole is sourced from PubChem (CID 3114779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).