5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane

C36H43F3O — CID 67732658

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

5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane (PubChem CID 67732658) has the molecular formula C36H43F3O and a molecular weight of 548.73 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane
• PubChem CID: 67732658
• Molecular Formula: C36H43F3O
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.33
• IUPAC Name: 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane
• SMILES: C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)cc2F)OC1
• InChI: InChI=1S/C36H43F3O/c1-3-5-7-8-9-10-11-13-29-19-21-31(36(39)35(29)38)28-17-15-27(16-18-28)30-20-22-32(33(37)24-30)34-23-14-26(25-40-34)12-6-4-2/h4,15-22,24,26,34H,2-3,5-14,23,25H2,1H3
• InChIKey: UAXJPKROHUYLBO-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-nonylphenyl)phenyl]-2-fluorophenyl]oxane?

The IUPAC name of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane (CID 67732658) is 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane.

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

The canonical SMILES for 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane is C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)cc2F)OC1.

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

The InChIKey is UAXJPKROHUYLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3O/c1-3-5-7-8-9-10-11-13-29-19-21-31(36(39)35(29)38)28-17-15-27(16-18-28)30-20-22-32(33(37)24-30)34-23-14-26(25-40-34)12-6-4-2/h4,15-22,24,26,34H,2-3,5-14,23,25H2,1H3.

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

5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane has a molecular weight of 548.73 g/mol, XLogP of 11.16, 14 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-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane is sourced from PubChem (CID 67732658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).