5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane

C30H30F4O2 — CID 67733057

About 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane

5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane (PubChem CID 67733057) has the molecular formula C30H30F4O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
• PubChem CID: 67733057
• Molecular Formula: C30H30F4O2
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.22
• IUPAC Name: 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
• SMILES: C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)c(F)c2F)OC1
• InChI: InChI=1S/C30H30F4O2/c1-3-5-6-19-7-15-25(36-18-19)24-13-12-22(27(31)29(24)33)20-8-10-21(11-9-20)23-14-16-26(35-17-4-2)30(34)28(23)32/h3,8-14,16,19,25H,1,4-7,15,17-18H2,2H3
• InChIKey: GFHHSDXTCAIZIA-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	8.80
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-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane?

The IUPAC name of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane (CID 67733057) is 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane.

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

The canonical SMILES for 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane is C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)c(F)c2F)OC1.

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

The InChIKey is GFHHSDXTCAIZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4O2/c1-3-5-6-19-7-15-25(36-18-19)24-13-12-22(27(31)29(24)33)20-8-10-21(11-9-20)23-14-16-26(35-17-4-2)30(34)28(23)32/h3,8-14,16,19,25H,1,4-7,15,17-18H2,2H3.

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

5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane has a molecular weight of 498.56 g/mol, XLogP of 8.80, 9 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-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane is sourced from PubChem (CID 67733057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).