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

C33H37F3O3 — CID 67734952

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

2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 67734952) has the molecular formula C33H37F3O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
• PubChem CID: 67734952
• Molecular Formula: C33H37F3O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
• SMILES: C/C=C/C1COC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCC)c(F)c4F)cc3)cc2F)OC1
• InChI: InChI=1S/C33H37F3O3/c1-3-5-6-7-8-9-19-37-30-18-17-27(31(35)32(30)36)25-13-11-24(12-14-25)26-15-16-28(29(34)20-26)33-38-21-23(10-4-2)22-39-33/h4,10-18,20,23,33H,3,5-9,19,21-22H2,1-2H3/b10-4+
• InChIKey: NLNVVERNFCIZCQ-ONNFQVAWSA-N
• XLogP: 9.41
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?

The IUPAC name of 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (CID 67734952) is 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

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

The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1COC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCC)c(F)c4F)cc3)cc2F)OC1.

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

The InChIKey is NLNVVERNFCIZCQ-ONNFQVAWSA-N. The full InChI is InChI=1S/C33H37F3O3/c1-3-5-6-7-8-9-19-37-30-18-17-27(31(35)32(30)36)25-13-11-24(12-14-25)26-15-16-28(29(34)20-26)33-38-21-23(10-4-2)22-39-33/h4,10-18,20,23,33H,3,5-9,19,21-22H2,1-2H3/b10-4+.

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

2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 538.65 g/mol, XLogP of 9.41, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 67734952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).