2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole

C28H26N2O2 — CID 16999401

IUPAC2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole
SMILESc1ccc(OCCCCn2c(COc3cccc4ccccc34)nc3ccccc32)cc1
InChIInChI=1S/C28H26N2O2/c1-2-13-23(14-3-1)31-20-9-8-19-30-26-17-7-6-16-25(26)29-28(30)21-32-27-18-10-12-22-11-4-5-15-24(22)27/h1-7,10-18H,8-9,19-21H2
InChIKeyQHWOESMNTAVVMH-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.63
Rot. Bonds9

About 2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole

2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole (PubChem CID 16999401) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole.

Molecular Properties

Compound Name2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole
PubChem CID16999401
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole
SMILESc1ccc(OCCCCn2c(COc3cccc4ccccc34)nc3ccccc32)cc1
InChIInChI=1S/C28H26N2O2/c1-2-13-23(14-3-1)31-20-9-8-19-30-26-17-7-6-16-25(26)29-28(30)21-32-27-18-10-12-22-11-4-5-15-24(22)27/h1-7,10-18H,8-9,19-21H2
InChIKeyQHWOESMNTAVVMH-UHFFFAOYSA-N
XLogP6.63
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.63
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-(naphthalen-1-yloxymethyl)-1-(3-phenoxypropyl)benzimidazole
CID 3472678
2-[(2-methoxyphenoxy)methyl]-1-(4-phenoxybutyl)benzimidazole
CID 16997524
1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999387
1-dodecyl-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999339
1-(4-naphthalen-2-yloxybutyl)-2-(phenoxymethyl)benzimidazole
CID 18879280
1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999405
1-(4-naphthalen-1-yloxybutyl)-2-(2-phenylethyl)benzimidazole
CID 18879265
2-[(2,4-dichlorophenoxy)methyl]-1-(4-phenoxybutyl)benzimidazole
CID 16997233
1-(2-phenoxyethyl)-2-(phenoxymethyl)benzimidazole
CID 709525
1-[4-(3-methoxyphenoxy)butyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997784
[1-(4-phenoxybutyl)benzimidazol-2-yl]methanol
CID 2945062
4-[2-(phenoxymethyl)benzimidazol-1-yl]butan-1-amine
CID 82144770

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole?
The IUPAC name of 2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole (CID 16999401) is 2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole.
What is the SMILES notation for 2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole?
The canonical SMILES for 2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole is c1ccc(OCCCCn2c(COc3cccc4ccccc34)nc3ccccc32)cc1.
What is the InChIKey of 2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole?
The InChIKey is QHWOESMNTAVVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-2-13-23(14-3-1)31-20-9-8-19-30-26-17-7-6-16-25(26)29-28(30)21-32-27-18-10-12-22-11-4-5-15-24(22)27/h1-7,10-18H,8-9,19-21H2.
What are the key properties of 2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole?
2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole has a molecular weight of 422.53 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole is sourced from PubChem (CID 16999401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).