2-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]naphthalen-1-yl]-2,3-dihydroinden-1-yl]naphthalen-1-yl]oxyethoxymethyl]oxirane

C39H38O6 — CID 142441288

About 2-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]naphthalen-1-yl]-2,3-dihydroinden-1-yl]naphthalen-1-yl]oxyethoxymethyl]oxirane

2-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]naphthalen-1-yl]-2,3-dihydroinden-1-yl]naphthalen-1-yl]oxyethoxymethyl]oxirane (PubChem CID 142441288) has the molecular formula C39H38O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is 2-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]naphthalen-1-yl]-2,3-dihydroinden-1-yl]naphthalen-1-yl]oxyethoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]naphthalen-1-yl]-2,3-dihydroinden-1-yl]naphthalen-1-yl]oxyethoxymethyl]oxirane
• PubChem CID: 142441288
• Molecular Formula: C39H38O6
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.27
• IUPAC Name: 2-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]naphthalen-1-yl]-2,3-dihydroinden-1-yl]naphthalen-1-yl]oxyethoxymethyl]oxirane
• SMILES: c1ccc2c(c1)CCC2(c1ccc(OCCOCC2CO2)c2ccccc12)c1ccc(OCCOCC2CO2)c2ccccc12
• InChI: InChI=1S/C39H38O6/c1-6-12-34-27(7-1)17-18-39(34,35-13-15-37(32-10-4-2-8-30(32)35)42-21-19-40-23-28-25-44-28)36-14-16-38(33-11-5-3-9-31(33)36)43-22-20-41-24-29-26-45-29/h1-16,28-29H,17-26H2
• InChIKey: ROBIIGJCAUPMPL-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 61.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]naphthalen-1-yl]-2,3-dihydroinden-1-yl]naphthalen-1-yl]oxyethoxymethyl]oxirane?

The IUPAC name of 2-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]naphthalen-1-yl]-2,3-dihydroinden-1-yl]naphthalen-1-yl]oxyethoxymethyl]oxirane (CID 142441288) is 2-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]naphthalen-1-yl]-2,3-dihydroinden-1-yl]naphthalen-1-yl]oxyethoxymethyl]oxirane.

What is the SMILES notation for 2-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]naphthalen-1-yl]-2,3-dihydroinden-1-yl]naphthalen-1-yl]oxyethoxymethyl]oxirane?

The canonical SMILES for 2-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]naphthalen-1-yl]-2,3-dihydroinden-1-yl]naphthalen-1-yl]oxyethoxymethyl]oxirane is c1ccc2c(c1)CCC2(c1ccc(OCCOCC2CO2)c2ccccc12)c1ccc(OCCOCC2CO2)c2ccccc12.

What is the InChIKey of 2-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]naphthalen-1-yl]-2,3-dihydroinden-1-yl]naphthalen-1-yl]oxyethoxymethyl]oxirane?

The InChIKey is ROBIIGJCAUPMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38O6/c1-6-12-34-27(7-1)17-18-39(34,35-13-15-37(32-10-4-2-8-30(32)35)42-21-19-40-23-28-25-44-28)36-14-16-38(33-11-5-3-9-31(33)36)43-22-20-41-24-29-26-45-29/h1-16,28-29H,17-26H2.

What are the key properties of 2-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]naphthalen-1-yl]-2,3-dihydroinden-1-yl]naphthalen-1-yl]oxyethoxymethyl]oxirane?

2-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]naphthalen-1-yl]-2,3-dihydroinden-1-yl]naphthalen-1-yl]oxyethoxymethyl]oxirane has a molecular weight of 602.73 g/mol, XLogP of 6.86, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]naphthalen-1-yl]-2,3-dihydroinden-1-yl]naphthalen-1-yl]oxyethoxymethyl]oxirane is sourced from PubChem (CID 142441288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).