2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane

C26H30O4 — CID 87427174

About 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane

2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane (PubChem CID 87427174) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane.

Molecular Properties

• Compound Name: 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane
• PubChem CID: 87427174
• Molecular Formula: C26H30O4
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.21
• IUPAC Name: 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane
• SMILES: CC(Oc1ccc(C2=CCC(c3ccc(OC(C)C4CO4)cc3)CC2)cc1)C1CO1
• InChI: InChI=1S/C26H30O4/c1-17(25-15-27-25)29-23-11-7-21(8-12-23)19-3-5-20(6-4-19)22-9-13-24(14-10-22)30-18(2)26-16-28-26/h3,7-14,17-18,20,25-26H,4-6,15-16H2,1-2H3
• InChIKey: IFLIJMDZCNBPAO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 43.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane?

The IUPAC name of 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane (CID 87427174) is 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane.

What is the SMILES notation for 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane?

The canonical SMILES for 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane is CC(Oc1ccc(C2=CCC(c3ccc(OC(C)C4CO4)cc3)CC2)cc1)C1CO1.

What is the InChIKey of 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane?

The InChIKey is IFLIJMDZCNBPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-17(25-15-27-25)29-23-11-7-21(8-12-23)19-3-5-20(6-4-19)22-9-13-24(14-10-22)30-18(2)26-16-28-26/h3,7-14,17-18,20,25-26H,4-6,15-16H2,1-2H3.

What are the key properties of 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane?

2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane has a molecular weight of 406.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane is sourced from PubChem (CID 87427174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).