5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane

C27H25F3O2 — CID 143772791

About 5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane

5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane (PubChem CID 143772791) has the molecular formula C27H25F3O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
• PubChem CID: 143772791
• Molecular Formula: C27H25F3O2
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.18
• IUPAC Name: 5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
• SMILES: C/C=C\Cc1ccc(-c2ccc(-c3ccc(C4COC(C)OC4)c(F)c3)cc2)c(F)c1F
• InChI: InChI=1S/C27H25F3O2/c1-3-4-5-20-10-13-24(27(30)26(20)29)19-8-6-18(7-9-19)21-11-12-23(25(28)14-21)22-15-31-17(2)32-16-22/h3-4,6-14,17,22H,5,15-16H2,1-2H3/b4-3-
• InChIKey: QAKMNNYVNWZNBR-ARJAWSKDSA-N
• XLogP: 7.03
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	7.03
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-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane?

The IUPAC name of 5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane (CID 143772791) is 5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane.

What is the SMILES notation for 5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane?

The canonical SMILES for 5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane is C/C=C\Cc1ccc(-c2ccc(-c3ccc(C4COC(C)OC4)c(F)c3)cc2)c(F)c1F.

What is the InChIKey of 5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane?

The InChIKey is QAKMNNYVNWZNBR-ARJAWSKDSA-N. The full InChI is InChI=1S/C27H25F3O2/c1-3-4-5-20-10-13-24(27(30)26(20)29)19-8-6-18(7-9-19)21-11-12-23(25(28)14-21)22-15-31-17(2)32-16-22/h3-4,6-14,17,22H,5,15-16H2,1-2H3/b4-3-.

What are the key properties of 5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane?

5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane has a molecular weight of 438.49 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane is sourced from PubChem (CID 143772791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).