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

C30H30F4O — CID 58535609

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

5-but-3-enyl-2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]oxane (PubChem CID 58535609) has the molecular formula C30H30F4O and a molecular weight of 482.56 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]oxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]oxane
• PubChem CID: 58535609
• Molecular Formula: C30H30F4O
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.22
• IUPAC Name: 5-but-3-enyl-2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]oxane
• SMILES: C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCC)cc4)c(F)c3F)c(F)c2F)OC1
• InChI: InChI=1S/C30H30F4O/c1-3-5-7-20-10-17-26(35-18-20)25-16-15-24(29(33)30(25)34)23-14-13-22(27(31)28(23)32)21-11-8-19(6-4-2)9-12-21/h3,8-9,11-16,20,26H,1,4-7,10,17-18H2,2H3
• InChIKey: XOCKZSFXAXKPHT-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]oxane?

The IUPAC name of 5-but-3-enyl-2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]oxane (CID 58535609) is 5-but-3-enyl-2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]oxane.

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

The canonical SMILES for 5-but-3-enyl-2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]oxane is C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCC)cc4)c(F)c3F)c(F)c2F)OC1.

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

The InChIKey is XOCKZSFXAXKPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4O/c1-3-5-7-20-10-17-26(35-18-20)25-16-15-24(29(33)30(25)34)23-14-13-22(27(31)28(23)32)21-11-8-19(6-4-2)9-12-21/h3,8-9,11-16,20,26H,1,4-7,10,17-18H2,2H3.

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

5-but-3-enyl-2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]oxane has a molecular weight of 482.56 g/mol, XLogP of 8.96, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]oxane is sourced from PubChem (CID 58535609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).