1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole

C33H36N2O2 — CID 16996355

About 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole

1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole (PubChem CID 16996355) has the molecular formula C33H36N2O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole.

Molecular Properties

• Compound Name: 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole
• PubChem CID: 16996355
• Molecular Formula: C33H36N2O2
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.28
• IUPAC Name: 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole
• SMILES: CCC(C)c1ccc(OCCCn2c(C(C)c3ccc4cc(OC)ccc4c3)nc3ccccc32)cc1
• InChI: InChI=1S/C33H36N2O2/c1-5-23(2)25-13-16-29(17-14-25)37-20-8-19-35-32-10-7-6-9-31(32)34-33(35)24(3)26-11-12-28-22-30(36-4)18-15-27(28)21-26/h6-7,9-18,21-24H,5,8,19-20H2,1-4H3
• InChIKey: AIVUQFZYJIMXGN-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	8.33
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 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole?

The IUPAC name of 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole (CID 16996355) is 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole.

What is the SMILES notation for 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole?

The canonical SMILES for 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole is CCC(C)c1ccc(OCCCn2c(C(C)c3ccc4cc(OC)ccc4c3)nc3ccccc32)cc1.

What is the InChIKey of 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole?

The InChIKey is AIVUQFZYJIMXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O2/c1-5-23(2)25-13-16-29(17-14-25)37-20-8-19-35-32-10-7-6-9-31(32)34-33(35)24(3)26-11-12-28-22-30(36-4)18-15-27(28)21-26/h6-7,9-18,21-24H,5,8,19-20H2,1-4H3.

What are the key properties of 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole?

1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole has a molecular weight of 492.66 g/mol, XLogP of 8.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole is sourced from PubChem (CID 16996355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).