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

C41H38O6 — CID 90352627

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

2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane (PubChem CID 90352627) has the molecular formula C41H38O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is 2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
• PubChem CID: 90352627
• Molecular Formula: C41H38O6
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.27
• IUPAC Name: 2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
• SMILES: CC(c1ccc(OCC2CO2)cc1)(c1ccc(-c2ccc(OCC3CO3)cc2)cc1)c1ccc(-c2ccc(OCC3CO3)cc2)cc1
• InChI: InChI=1S/C41H38O6/c1-41(34-14-20-37(21-15-34)44-24-40-27-47-40,32-10-2-28(3-11-32)30-6-16-35(17-7-30)42-22-38-25-45-38)33-12-4-29(5-13-33)31-8-18-36(19-9-31)43-23-39-26-46-39/h2-21,38-40H,22-27H2,1H3
• InChIKey: VNKLZAFHTHLOMG-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 65.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	7.71
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-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane?

The IUPAC name of 2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane (CID 90352627) is 2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane.

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

The canonical SMILES for 2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane is CC(c1ccc(OCC2CO2)cc1)(c1ccc(-c2ccc(OCC3CO3)cc2)cc1)c1ccc(-c2ccc(OCC3CO3)cc2)cc1.

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

The InChIKey is VNKLZAFHTHLOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38O6/c1-41(34-14-20-37(21-15-34)44-24-40-27-47-40,32-10-2-28(3-11-32)30-6-16-35(17-7-30)42-22-38-25-45-38)33-12-4-29(5-13-33)31-8-18-36(19-9-31)43-23-39-26-46-39/h2-21,38-40H,22-27H2,1H3.

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

2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane has a molecular weight of 626.75 g/mol, XLogP of 7.71, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 90352627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).