2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane

C28H34O4 — CID 87427707

About 2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane

2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane (PubChem CID 87427707) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane.

Molecular Properties

• Compound Name: 2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane
• PubChem CID: 87427707
• Molecular Formula: C28H34O4
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.25
• IUPAC Name: 2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane
• SMILES: C1=C(c2ccc(OCCCC3CO3)cc2)CCC(c2ccc(OCCCC3CO3)cc2)C1
• InChI: InChI=1S/C28H34O4/c1(3-27-19-31-27)17-29-25-13-9-23(10-14-25)21-5-7-22(8-6-21)24-11-15-26(16-12-24)30-18-2-4-28-20-32-28/h5,9-16,22,27-28H,1-4,6-8,17-20H2
• InChIKey: CZCBEKFYJYOAPR-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 43.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane?

The IUPAC name of 2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane (CID 87427707) is 2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane.

What is the SMILES notation for 2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane?

The canonical SMILES for 2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane is C1=C(c2ccc(OCCCC3CO3)cc2)CCC(c2ccc(OCCCC3CO3)cc2)C1.

What is the InChIKey of 2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane?

The InChIKey is CZCBEKFYJYOAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4/c1(3-27-19-31-27)17-29-25-13-9-23(10-14-25)21-5-7-22(8-6-21)24-11-15-26(16-12-24)30-18-2-4-28-20-32-28/h5,9-16,22,27-28H,1-4,6-8,17-20H2.

What are the key properties of 2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane?

2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane has a molecular weight of 434.58 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane is sourced from PubChem (CID 87427707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).