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

C29H29F3O2 — CID 70867004

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

5-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane (PubChem CID 70867004) has the molecular formula C29H29F3O2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
• PubChem CID: 70867004
• Molecular Formula: C29H29F3O2
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.21
• IUPAC Name: 5-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
• SMILES: C/C=C\CCCc1ccc(-c2ccc(-c3ccc(C4COC(C)OC4)c(F)c3)cc2)c(F)c1F
• InChI: InChI=1S/C29H29F3O2/c1-3-4-5-6-7-22-12-15-26(29(32)28(22)31)21-10-8-20(9-11-21)23-13-14-25(27(30)16-23)24-17-33-19(2)34-18-24/h3-4,8-16,19,24H,5-7,17-18H2,1-2H3/b4-3-
• InChIKey: IXTOXFKWFBMBDN-ARJAWSKDSA-N
• XLogP: 7.81
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	7.81
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 5-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane?

The IUPAC name of 5-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane (CID 70867004) is 5-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane is C/C=C\CCCc1ccc(-c2ccc(-c3ccc(C4COC(C)OC4)c(F)c3)cc2)c(F)c1F.

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

The InChIKey is IXTOXFKWFBMBDN-ARJAWSKDSA-N. The full InChI is InChI=1S/C29H29F3O2/c1-3-4-5-6-7-22-12-15-26(29(32)28(22)31)21-10-8-20(9-11-21)23-13-14-25(27(30)16-23)24-17-33-19(2)34-18-24/h3-4,8-16,19,24H,5-7,17-18H2,1-2H3/b4-3-.

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

5-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane has a molecular weight of 466.54 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane is sourced from PubChem (CID 70867004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).