2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane

C36H30O6 — CID 87453140

About 2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane

2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane (PubChem CID 87453140) has the molecular formula C36H30O6 and a molecular weight of 558.63 g/mol. Its IUPAC name is 2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane
• PubChem CID: 87453140
• Molecular Formula: C36H30O6
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.20
• IUPAC Name: 2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane
• SMILES: c1cc(Oc2ccc(-c3ccc(OCC4CO4)cc3)cc2)cc(Oc2ccc(-c3ccc(OCC4CO4)cc3)cc2)c1
• InChI: InChI=1S/C36H30O6/c1-2-33(41-31-16-8-27(9-17-31)25-4-12-29(13-5-25)37-21-35-23-39-35)20-34(3-1)42-32-18-10-28(11-19-32)26-6-14-30(15-7-26)38-22-36-24-40-36/h1-20,35-36H,21-24H2
• InChIKey: AZUNKPITTJRLKC-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 61.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane?

The IUPAC name of 2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane (CID 87453140) is 2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane.

What is the SMILES notation for 2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane?

The canonical SMILES for 2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane is c1cc(Oc2ccc(-c3ccc(OCC4CO4)cc3)cc2)cc(Oc2ccc(-c3ccc(OCC4CO4)cc3)cc2)c1.

What is the InChIKey of 2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane?

The InChIKey is AZUNKPITTJRLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O6/c1-2-33(41-31-16-8-27(9-17-31)25-4-12-29(13-5-25)37-21-35-23-39-35)20-34(3-1)42-32-18-10-28(11-19-32)26-6-14-30(15-7-26)38-22-36-24-40-36/h1-20,35-36H,21-24H2.

What are the key properties of 2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane?

2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane has a molecular weight of 558.63 g/mol, XLogP of 8.16, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 87453140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).