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

C34H38F4O2 — CID 67737125

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

5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 67737125) has the molecular formula C34H38F4O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
• PubChem CID: 67737125
• Molecular Formula: C34H38F4O2
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.28
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
• SMILES: C/C=C/C1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)c(F)c2F)CO1
• InChI: InChI=1S/C34H38F4O2/c1-3-5-6-7-8-9-10-12-25-17-18-27(32(36)31(25)35)23-13-15-24(16-14-23)28-19-20-29(34(38)33(28)37)26-21-39-30(11-4-2)40-22-26/h4,11,13-20,26,30H,3,5-10,12,21-22H2,1-2H3/b11-4+
• InChIKey: HAJVQZSHAPQVOM-NYYWCZLTSA-N
• XLogP: 9.90
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	9.90
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-nonylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane (CID 67737125) is 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)c(F)c2F)CO1.

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

The InChIKey is HAJVQZSHAPQVOM-NYYWCZLTSA-N. The full InChI is InChI=1S/C34H38F4O2/c1-3-5-6-7-8-9-10-12-25-17-18-27(32(36)31(25)35)23-13-15-24(16-14-23)28-19-20-29(34(38)33(28)37)26-21-39-30(11-4-2)40-22-26/h4,11,13-20,26,30H,3,5-10,12,21-22H2,1-2H3/b11-4+.

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

5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 554.67 g/mol, XLogP of 9.90, 12 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-nonylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 67737125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).