2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane

C28H40O6 — CID 89385592

About 2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane

2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane (PubChem CID 89385592) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is 2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane
• PubChem CID: 89385592
• Molecular Formula: C28H40O6
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.28
• IUPAC Name: 2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane
• SMILES: COC(C)COC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OCC3CO3)cc2)cc1
• InChI: InChI=1S/C28H40O6/c1-20(29-6)15-30-21(2)16-32-25-11-7-23(8-12-25)28(4,5)24-9-13-26(14-10-24)33-17-22(3)31-18-27-19-34-27/h7-14,20-22,27H,15-19H2,1-6H3
• InChIKey: XCHSWAWQQDZXDE-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 58.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	5.01
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-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane?

The IUPAC name of 2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane (CID 89385592) is 2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane.

What is the SMILES notation for 2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane?

The canonical SMILES for 2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane is COC(C)COC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OCC3CO3)cc2)cc1.

What is the InChIKey of 2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane?

The InChIKey is XCHSWAWQQDZXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O6/c1-20(29-6)15-30-21(2)16-32-25-11-7-23(8-12-25)28(4,5)24-9-13-26(14-10-24)33-17-22(3)31-18-27-19-34-27/h7-14,20-22,27H,15-19H2,1-6H3.

What are the key properties of 2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane?

2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane has a molecular weight of 472.62 g/mol, XLogP of 5.01, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2-[4-[2-(2-methoxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane is sourced from PubChem (CID 89385592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).