1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole

C30H30N2O2 — CID 16999405

IUPAC1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
SMILESCc1ccc(C)c(OCCCCn2c(COc3cccc4ccccc34)nc3ccccc32)c1
InChIInChI=1S/C30H30N2O2/c1-22-16-17-23(2)29(20-22)33-19-8-7-18-32-27-14-6-5-13-26(27)31-30(32)21-34-28-15-9-11-24-10-3-4-12-25(24)28/h3-6,9-17,20H,7-8,18-19,21H2,1-2H3
InChIKeyLEDMHKVZWWBRIE-UHFFFAOYSA-N
MW450.58 g/mol
LogP7.24
Rot. Bonds9

About 1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole

1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole (PubChem CID 16999405) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
PubChem CID16999405
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
SMILESCc1ccc(C)c(OCCCCn2c(COc3cccc4ccccc34)nc3ccccc32)c1
InChIInChI=1S/C30H30N2O2/c1-22-16-17-23(2)29(20-22)33-19-8-7-18-32-27-14-6-5-13-26(27)31-30(32)21-34-28-15-9-11-24-10-3-4-12-25(24)28/h3-6,9-17,20H,7-8,18-19,21H2,1-2H3
InChIKeyLEDMHKVZWWBRIE-UHFFFAOYSA-N
XLogP7.24
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 57.24
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-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 18878209
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16998023
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole
CID 18879368
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16998028
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998007
1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999387
1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 16998033
1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole
CID 16998119
2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole
CID 16999401
1-dodecyl-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999339
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997646
1-[2-(2,5-dimethylphenoxy)ethyl]-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 16999241

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole?
The IUPAC name of 1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole (CID 16999405) is 1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole.
What is the SMILES notation for 1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole?
The canonical SMILES for 1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole is Cc1ccc(C)c(OCCCCn2c(COc3cccc4ccccc34)nc3ccccc32)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole?
The InChIKey is LEDMHKVZWWBRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-22-16-17-23(2)29(20-22)33-19-8-7-18-32-27-14-6-5-13-26(27)31-30(32)21-34-28-15-9-11-24-10-3-4-12-25(24)28/h3-6,9-17,20H,7-8,18-19,21H2,1-2H3.
What are the key properties of 1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole?
1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole has a molecular weight of 450.58 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole is sourced from PubChem (CID 16999405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).