3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane

C48H46O6 — CID 135210507

About 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane

3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane (PubChem CID 135210507) has the molecular formula C48H46O6 and a molecular weight of 718.89 g/mol. Its IUPAC name is 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane.

Molecular Properties

• Compound Name: 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane
• PubChem CID: 135210507
• Molecular Formula: C48H46O6
• Molecular Weight: 718.89 g/mol
• Exact Mass: 718.33
• IUPAC Name: 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane
• SMILES: CC(c1ccc(-c2ccccc2)cc1)(c1ccc(OCCOCC2CO2)c(-c2ccccc2)c1)c1ccc(OCCOC2COC2)c(-c2ccccc2)c1
• InChI: InChI=1S/C48H46O6/c1-48(39-19-17-36(18-20-39)35-11-5-2-6-12-35,40-21-23-46(52-26-25-49-31-43-34-54-43)44(29-40)37-13-7-3-8-14-37)41-22-24-47(53-28-27-51-42-32-50-33-42)45(30-41)38-15-9-4-10-16-38/h2-24,29-30,42-43H,25-28,31-34H2,1H3
• InChIKey: QSAYADYEKHZZFJ-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 58.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.89
LogP ≤ 5	9.63
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane?

The IUPAC name of 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane (CID 135210507) is 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane.

What is the SMILES notation for 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane?

The canonical SMILES for 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane is CC(c1ccc(-c2ccccc2)cc1)(c1ccc(OCCOCC2CO2)c(-c2ccccc2)c1)c1ccc(OCCOC2COC2)c(-c2ccccc2)c1.

What is the InChIKey of 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane?

The InChIKey is QSAYADYEKHZZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46O6/c1-48(39-19-17-36(18-20-39)35-11-5-2-6-12-35,40-21-23-46(52-26-25-49-31-43-34-54-43)44(29-40)37-13-7-3-8-14-37)41-22-24-47(53-28-27-51-42-32-50-33-42)45(30-41)38-15-9-4-10-16-38/h2-24,29-30,42-43H,25-28,31-34H2,1H3.

What are the key properties of 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane?

3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane has a molecular weight of 718.89 g/mol, XLogP of 9.63, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane is sourced from PubChem (CID 135210507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).