2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane

C36H43F3O2 — CID 67734760

About 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane

2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane (PubChem CID 67734760) has the molecular formula C36H43F3O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane
• PubChem CID: 67734760
• Molecular Formula: C36H43F3O2
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.32
• IUPAC Name: 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane
• SMILES: C/C=C\CCCc1ccc(-c2ccc(-c3ccc(C4OCC(CCCCCCCC)CO4)cc3F)cc2)c(F)c1F
• InChI: InChI=1S/C36H43F3O2/c1-3-5-7-9-10-11-13-26-24-40-36(41-25-26)30-20-21-31(33(37)23-30)27-15-17-28(18-16-27)32-22-19-29(34(38)35(32)39)14-12-8-6-4-2/h4,6,15-23,26,36H,3,5,7-14,24-25H2,1-2H3/b6-4-
• InChIKey: HEHYAYSUIVMQHM-XQRVVYSFSA-N
• XLogP: 10.75
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane (CID 67734760) is 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane?

The canonical SMILES for 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane is C/C=C\CCCc1ccc(-c2ccc(-c3ccc(C4OCC(CCCCCCCC)CO4)cc3F)cc2)c(F)c1F.

What is the InChIKey of 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane?

The InChIKey is HEHYAYSUIVMQHM-XQRVVYSFSA-N. The full InChI is InChI=1S/C36H43F3O2/c1-3-5-7-9-10-11-13-26-24-40-36(41-25-26)30-20-21-31(33(37)23-30)27-15-17-28(18-16-27)32-22-19-29(34(38)35(32)39)14-12-8-6-4-2/h4,6,15-23,26,36H,3,5,7-14,24-25H2,1-2H3/b6-4-.

What are the key properties of 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane?

2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane has a molecular weight of 564.73 g/mol, XLogP of 10.75, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane is sourced from PubChem (CID 67734760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).