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

C27H26F2O6 — CID 21036009

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

2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane (PubChem CID 21036009) has the molecular formula C27H26F2O6 and a molecular weight of 484.50 g/mol. Its IUPAC name is 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane
• PubChem CID: 21036009
• Molecular Formula: C27H26F2O6
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.17
• IUPAC Name: 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane
• SMILES: FC(F)c1cc(OCc2ccc(OCC3CO3)cc2)ccc1OCc1ccc(OCC2CO2)cc1
• InChI: InChI=1S/C27H26F2O6/c28-27(29)25-11-22(30-12-18-1-5-20(6-2-18)31-14-23-16-33-23)9-10-26(25)35-13-19-3-7-21(8-4-19)32-15-24-17-34-24/h1-11,23-24,27H,12-17H2
• InChIKey: FMHGPYUPQPYHHY-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 61.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	5.34
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-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane?

The IUPAC name of 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane (CID 21036009) is 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane.

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

The canonical SMILES for 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane is FC(F)c1cc(OCc2ccc(OCC3CO3)cc2)ccc1OCc1ccc(OCC2CO2)cc1.

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

The InChIKey is FMHGPYUPQPYHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2O6/c28-27(29)25-11-22(30-12-18-1-5-20(6-2-18)31-14-23-16-33-23)9-10-26(25)35-13-19-3-7-21(8-4-19)32-15-24-17-34-24/h1-11,23-24,27H,12-17H2.

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

2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane has a molecular weight of 484.50 g/mol, XLogP of 5.34, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 21036009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).