5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane

C31H30F6O2 — CID 58535707

About 5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane

5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane (PubChem CID 58535707) has the molecular formula C31H30F6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane
• PubChem CID: 58535707
• Molecular Formula: C31H30F6O2
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.21
• IUPAC Name: 5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane
• SMILES: C=CCCC1CCC(CCc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)c(F)c2F)OC1
• InChI: InChI=1S/C31H30F6O2/c1-3-5-6-18-7-10-20(39-17-18)11-8-19-9-12-21(27(33)26(19)32)22-13-14-23(29(35)28(22)34)24-15-16-25(38-4-2)31(37)30(24)36/h3,9,12-16,18,20H,1,4-8,10-11,17H2,2H3
• InChIKey: WLVQNOYAIOIARP-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane?

The IUPAC name of 5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane (CID 58535707) is 5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane.

What is the SMILES notation for 5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane?

The canonical SMILES for 5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane is C=CCCC1CCC(CCc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)c(F)c2F)OC1.

What is the InChIKey of 5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane?

The InChIKey is WLVQNOYAIOIARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6O2/c1-3-5-6-18-7-10-20(39-17-18)11-8-19-9-12-21(27(33)26(19)32)22-13-14-23(29(35)28(22)34)24-15-16-25(38-4-2)31(37)30(24)36/h3,9,12-16,18,20H,1,4-8,10-11,17H2,2H3.

What are the key properties of 5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane?

5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane has a molecular weight of 548.57 g/mol, XLogP of 8.95, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane is sourced from PubChem (CID 58535707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).