2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane

C36H46O6 — CID 174290606

About 2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane

2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane (PubChem CID 174290606) has the molecular formula C36H46O6 and a molecular weight of 574.76 g/mol. Its IUPAC name is 2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane
• PubChem CID: 174290606
• Molecular Formula: C36H46O6
• Molecular Weight: 574.76 g/mol
• Exact Mass: 574.33
• IUPAC Name: 2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane
• SMILES: CC(COc1ccc(C(C)(C)OCC2CO2)cc1)COc1ccc(C(C)(C)c2ccc(C(C)OCC3CO3)cc2)cc1
• InChI: InChI=1S/C36H46O6/c1-25(20-39-32-17-13-30(14-18-32)36(5,6)42-24-34-23-41-34)19-38-31-15-11-29(12-16-31)35(3,4)28-9-7-27(8-10-28)26(2)37-21-33-22-40-33/h7-18,25-26,33-34H,19-24H2,1-6H3
• InChIKey: OKSGVBUXHPPYSD-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 61.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.76
LogP ≤ 5	7.23
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-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane?

The IUPAC name of 2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane (CID 174290606) is 2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane.

What is the SMILES notation for 2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane?

The canonical SMILES for 2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane is CC(COc1ccc(C(C)(C)OCC2CO2)cc1)COc1ccc(C(C)(C)c2ccc(C(C)OCC3CO3)cc2)cc1.

What is the InChIKey of 2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane?

The InChIKey is OKSGVBUXHPPYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O6/c1-25(20-39-32-17-13-30(14-18-32)36(5,6)42-24-34-23-41-34)19-38-31-15-11-29(12-16-31)35(3,4)28-9-7-27(8-10-28)26(2)37-21-33-22-40-33/h7-18,25-26,33-34H,19-24H2,1-6H3.

What are the key properties of 2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane?

2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane has a molecular weight of 574.76 g/mol, XLogP of 7.23, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-methyl-3-[4-[2-[4-[1-(oxiran-2-ylmethoxy)ethyl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yloxymethyl]oxirane is sourced from PubChem (CID 174290606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).