2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole

C25H25ClN2O2 — CID 16997111

IUPAC2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
SMILESCc1cc(C)cc(OCCCn2c(COc3ccc(Cl)cc3)nc3ccccc32)c1
InChIInChI=1S/C25H25ClN2O2/c1-18-14-19(2)16-22(15-18)29-13-5-12-28-24-7-4-3-6-23(24)27-25(28)17-30-21-10-8-20(26)9-11-21/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3
InChIKeyLLOCWVAFOONUGQ-UHFFFAOYSA-N
MW420.94 g/mol
LogP6.35
Rot. Bonds8

About 2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole

2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole (PubChem CID 16997111) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
PubChem CID16997111
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
SMILESCc1cc(C)cc(OCCCn2c(COc3ccc(Cl)cc3)nc3ccccc32)c1
InChIInChI=1S/C25H25ClN2O2/c1-18-14-19(2)16-22(15-18)29-13-5-12-28-24-7-4-3-6-23(24)27-25(28)17-30-21-10-8-20(26)9-11-21/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3
InChIKeyLLOCWVAFOONUGQ-UHFFFAOYSA-N
XLogP6.35
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 56.35
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

2-[(4-chlorophenoxy)methyl]-1-[2-(3-methylphenoxy)ethyl]benzimidazole
CID 16997088
1-[3-(4-chlorophenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997763
1-[3-(4-methylphenoxy)propyl]-2-(phenoxymethyl)benzimidazole
CID 5201852
1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole
CID 16998683
1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
CID 16997224
1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997760
2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole
CID 16998746
2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998239
2-[(4-chlorophenoxy)methyl]-1-(2-naphthalen-2-yloxyethyl)benzimidazole
CID 18879299
1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole
CID 16998558
2-[(4-chlorophenoxy)methyl]-1-[(2,4,6-trimethylphenyl)methyl]benzimidazole
CID 16997069
2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 3848445

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole (CID 16997111) is 2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole is Cc1cc(C)cc(OCCCn2c(COc3ccc(Cl)cc3)nc3ccccc32)c1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole?
The InChIKey is LLOCWVAFOONUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c1-18-14-19(2)16-22(15-18)29-13-5-12-28-24-7-4-3-6-23(24)27-25(28)17-30-21-10-8-20(26)9-11-21/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole?
2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole has a molecular weight of 420.94 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 16997111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).