2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane

C28H32F4O3 — CID 58535501

About 2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane

2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane (PubChem CID 58535501) has the molecular formula C28H32F4O3 and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane.

Molecular Properties

• Compound Name: 2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane
• PubChem CID: 58535501
• Molecular Formula: C28H32F4O3
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.23
• IUPAC Name: 2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane
• SMILES: C=CC1CCC(c2ccc(-c3ccc(CCC4CCC(OCC)CO4)c(F)c3F)c(F)c2F)CO1
• InChI: InChI=1S/C28H32F4O3/c1-3-19-8-6-18(15-34-19)22-13-14-24(28(32)26(22)30)23-12-7-17(25(29)27(23)31)5-9-20-10-11-21(16-35-20)33-4-2/h3,7,12-14,18-21H,1,4-6,8-11,15-16H2,2H3
• InChIKey: RJMDLURGOPBQKV-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane?

The IUPAC name of 2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane (CID 58535501) is 2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane.

What is the SMILES notation for 2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane?

The canonical SMILES for 2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane is C=CC1CCC(c2ccc(-c3ccc(CCC4CCC(OCC)CO4)c(F)c3F)c(F)c2F)CO1.

What is the InChIKey of 2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane?

The InChIKey is RJMDLURGOPBQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4O3/c1-3-19-8-6-18(15-34-19)22-13-14-24(28(32)26(22)30)23-12-7-17(25(29)27(23)31)5-9-20-10-11-21(16-35-20)33-4-2/h3,7,12-14,18-21H,1,4-6,8-11,15-16H2,2H3.

What are the key properties of 2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane?

2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane has a molecular weight of 492.55 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenyl-5-[4-[4-[2-(5-ethoxyoxan-2-yl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxane is sourced from PubChem (CID 58535501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).