2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane

C38H40O6 — CID 87592763

About 2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane

2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane (PubChem CID 87592763) has the molecular formula C38H40O6 and a molecular weight of 592.73 g/mol. Its IUPAC name is 2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane
• PubChem CID: 87592763
• Molecular Formula: C38H40O6
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.28
• IUPAC Name: 2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane
• SMILES: CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(C(C)(c2ccccc2OCC2CO2)c2ccccc2OCC2CO2)cc1
• InChI: InChI=1S/C38H40O6/c1-37(2,27-16-18-29(19-17-27)39-20-30-21-40-30)26-12-14-28(15-13-26)38(3,33-8-4-6-10-35(33)43-24-31-22-41-31)34-9-5-7-11-36(34)44-25-32-23-42-32/h4-19,30-32H,20-25H2,1-3H3
• InChIKey: QZOMWJTUKCCQMK-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 65.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane?

The IUPAC name of 2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane (CID 87592763) is 2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane.

What is the SMILES notation for 2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane?

The canonical SMILES for 2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane is CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(C(C)(c2ccccc2OCC2CO2)c2ccccc2OCC2CO2)cc1.

What is the InChIKey of 2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane?

The InChIKey is QZOMWJTUKCCQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O6/c1-37(2,27-16-18-29(19-17-27)39-20-30-21-40-30)26-12-14-28(15-13-26)38(3,33-8-4-6-10-35(33)43-24-31-22-41-31)34-9-5-7-11-36(34)44-25-32-23-42-32/h4-19,30-32H,20-25H2,1-3H3.

What are the key properties of 2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane?

2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane has a molecular weight of 592.73 g/mol, XLogP of 6.70, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 87592763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).