5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane

C31H32F4O2 — CID 77345268

About 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane

5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane (PubChem CID 77345268) has the molecular formula C31H32F4O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane
• PubChem CID: 77345268
• Molecular Formula: C31H32F4O2
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.23
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane
• SMILES: CC=CC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)c(F)c2F)CO1
• InChI: InChI=1S/C31H32F4O2/c1-3-5-6-7-9-22-14-15-24(29(33)28(22)32)20-10-12-21(13-11-20)25-16-17-26(31(35)30(25)34)23-18-36-27(8-4-2)37-19-23/h4,8,10-17,23,27H,3,5-7,9,18-19H2,1-2H3
• InChIKey: VYPPSLDCFPZMFO-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	8.73
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-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane (CID 77345268) is 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane.

What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane?

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane is CC=CC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)c(F)c2F)CO1.

What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane?

The InChIKey is VYPPSLDCFPZMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4O2/c1-3-5-6-7-9-22-14-15-24(29(33)28(22)32)20-10-12-21(13-11-20)25-16-17-26(31(35)30(25)34)23-18-36-27(8-4-2)37-19-23/h4,8,10-17,23,27H,3,5-7,9,18-19H2,1-2H3.

What are the key properties of 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane?

5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane has a molecular weight of 512.59 g/mol, XLogP of 8.73, 9 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-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane is sourced from PubChem (CID 77345268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).