1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol

C39H38N2O3 — CID 54088169

About 1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol

1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol (PubChem CID 54088169) has the molecular formula C39H38N2O3 and a molecular weight of 582.74 g/mol. Its IUPAC name is 1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol.

Molecular Properties

• Compound Name: 1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol
• PubChem CID: 54088169
• Molecular Formula: C39H38N2O3
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.29
• IUPAC Name: 1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol
• SMILES: COCCOc1ccc2cc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)ccc2c1
• InChI: InChI=1S/C39H38N2O3/c1-29(2)39(42,35-21-19-31-26-36(44-24-23-43-3)22-20-30(31)25-35)37-27-41(28-40-37)38(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-22,25-29,42H,23-24H2,1-3H3
• InChIKey: MRYMTNIWHPCSNN-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 56.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol?

The IUPAC name of 1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol (CID 54088169) is 1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol.

What is the SMILES notation for 1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol?

The canonical SMILES for 1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol is COCCOc1ccc2cc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)ccc2c1.

What is the InChIKey of 1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol?

The InChIKey is MRYMTNIWHPCSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O3/c1-29(2)39(42,35-21-19-31-26-36(44-24-23-43-3)22-20-30(31)25-35)37-27-41(28-40-37)38(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-22,25-29,42H,23-24H2,1-3H3.

What are the key properties of 1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol?

1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol has a molecular weight of 582.74 g/mol, XLogP of 7.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-methoxyethoxy)naphthalen-2-yl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol is sourced from PubChem (CID 54088169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).