2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole

C31H32N2O2 — CID 18879368

About 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole

2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole (PubChem CID 18879368) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole.

Molecular Properties

• Compound Name: 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole
• PubChem CID: 18879368
• Molecular Formula: C31H32N2O2
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.25
• IUPAC Name: 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole
• SMILES: Cc1ccc(C(C)C)c(OCc2nc3ccccc3n2CCCOc2cccc3ccccc23)c1
• InChI: InChI=1S/C31H32N2O2/c1-22(2)25-17-16-23(3)20-30(25)35-21-31-32-27-13-6-7-14-28(27)33(31)18-9-19-34-29-15-8-11-24-10-4-5-12-26(24)29/h4-8,10-17,20,22H,9,18-19,21H2,1-3H3
• InChIKey: QPTBJQMCXNTZSN-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole?

The IUPAC name of 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole (CID 18879368) is 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole.

What is the SMILES notation for 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole?

The canonical SMILES for 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole is Cc1ccc(C(C)C)c(OCc2nc3ccccc3n2CCCOc2cccc3ccccc23)c1.

What is the InChIKey of 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole?

The InChIKey is QPTBJQMCXNTZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O2/c1-22(2)25-17-16-23(3)20-30(25)35-21-31-32-27-13-6-7-14-28(27)33(31)18-9-19-34-29-15-8-11-24-10-4-5-12-26(24)29/h4-8,10-17,20,22H,9,18-19,21H2,1-3H3.

What are the key properties of 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole?

2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole has a molecular weight of 464.61 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole is sourced from PubChem (CID 18879368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).