1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole

C28H26N2O2 — CID 16999387

IUPAC1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
SMILESCc1cccc(OCCCn2c(COc3cccc4ccccc34)nc3ccccc32)c1
InChIInChI=1S/C28H26N2O2/c1-21-9-6-12-23(19-21)31-18-8-17-30-26-15-5-4-14-25(26)29-28(30)20-32-27-16-7-11-22-10-2-3-13-24(22)27/h2-7,9-16,19H,8,17-18,20H2,1H3
InChIKeyQICIORZBIAHURQ-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.55
Rot. Bonds8

About 1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole

1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole (PubChem CID 16999387) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole.

Molecular Properties

Compound Name1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
PubChem CID16999387
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
SMILESCc1cccc(OCCCn2c(COc3cccc4ccccc34)nc3ccccc32)c1
InChIInChI=1S/C28H26N2O2/c1-21-9-6-12-23(19-21)31-18-8-17-30-26-15-5-4-14-25(26)29-28(30)20-32-27-16-7-11-22-10-2-3-13-24(22)27/h2-7,9-16,19H,8,17-18,20H2,1H3
InChIKeyQICIORZBIAHURQ-UHFFFAOYSA-N
XLogP6.55
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.55
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-(naphthalen-1-yloxymethyl)-1-(4-phenoxybutyl)benzimidazole
CID 16999401
2-(methoxymethyl)-1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 3287715
1-[2-(3-methylphenoxy)ethyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997881
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole
CID 18879368
2-[(2,4-dichlorophenoxy)methyl]-1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 16997219
1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999405
2-[(3-methylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16997901
1-[3-(3,5-dimethylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997760
1-[3-(4-ethylphenoxy)propyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997919
1-dodecyl-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999339
1-(2-methoxyethyl)-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997947

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole?
The IUPAC name of 1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole (CID 16999387) is 1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole.
What is the SMILES notation for 1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole?
The canonical SMILES for 1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole is Cc1cccc(OCCCn2c(COc3cccc4ccccc34)nc3ccccc32)c1.
What is the InChIKey of 1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole?
The InChIKey is QICIORZBIAHURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-21-9-6-12-23(19-21)31-18-8-17-30-26-15-5-4-14-25(26)29-28(30)20-32-27-16-7-11-22-10-2-3-13-24(22)27/h2-7,9-16,19H,8,17-18,20H2,1H3.
What are the key properties of 1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole?
1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole has a molecular weight of 422.53 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylphenoxy)propyl]-2-(naphthalen-1-yloxymethyl)benzimidazole is sourced from PubChem (CID 16999387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).