5-[(2Z,4E)-6-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-fluorohepta-2,4,6-trien-3-yl]-2-ethenyl-1,3-dioxane

C28H27F3O3 — CID 89045928

About 5-[(2Z,4E)-6-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-fluorohepta-2,4,6-trien-3-yl]-2-ethenyl-1,3-dioxane

5-[(2Z,4E)-6-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-fluorohepta-2,4,6-trien-3-yl]-2-ethenyl-1,3-dioxane (PubChem CID 89045928) has the molecular formula C28H27F3O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 5-[(2Z,4E)-6-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-fluorohepta-2,4,6-trien-3-yl]-2-ethenyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[(2Z,4E)-6-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-fluorohepta-2,4,6-trien-3-yl]-2-ethenyl-1,3-dioxane
• PubChem CID: 89045928
• Molecular Formula: C28H27F3O3
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.19
• IUPAC Name: 5-[(2Z,4E)-6-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-fluorohepta-2,4,6-trien-3-yl]-2-ethenyl-1,3-dioxane
• SMILES: C=CCOc1ccc(-c2ccc(C(=C)/C(F)=C\C(=C/C)C3COC(C=C)OC3)cc2)c(F)c1F
• InChI: InChI=1S/C28H27F3O3/c1-5-14-32-25-13-12-23(27(30)28(25)31)21-10-8-20(9-11-21)18(4)24(29)15-19(6-2)22-16-33-26(7-3)34-17-22/h5-13,15,22,26H,1,3-4,14,16-17H2,2H3/b19-6+,24-15+
• InChIKey: MNCOEAQTRYXQMR-HXZUQNEASA-N
• XLogP: 7.18
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4E)-6-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-fluorohepta-2,4,6-trien-3-yl]-2-ethenyl-1,3-dioxane?

The IUPAC name of 5-[(2Z,4E)-6-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-fluorohepta-2,4,6-trien-3-yl]-2-ethenyl-1,3-dioxane (CID 89045928) is 5-[(2Z,4E)-6-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-fluorohepta-2,4,6-trien-3-yl]-2-ethenyl-1,3-dioxane.

What is the SMILES notation for 5-[(2Z,4E)-6-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-fluorohepta-2,4,6-trien-3-yl]-2-ethenyl-1,3-dioxane?

The canonical SMILES for 5-[(2Z,4E)-6-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-fluorohepta-2,4,6-trien-3-yl]-2-ethenyl-1,3-dioxane is C=CCOc1ccc(-c2ccc(C(=C)/C(F)=C\C(=C/C)C3COC(C=C)OC3)cc2)c(F)c1F.

What is the InChIKey of 5-[(2Z,4E)-6-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-fluorohepta-2,4,6-trien-3-yl]-2-ethenyl-1,3-dioxane?

The InChIKey is MNCOEAQTRYXQMR-HXZUQNEASA-N. The full InChI is InChI=1S/C28H27F3O3/c1-5-14-32-25-13-12-23(27(30)28(25)31)21-10-8-20(9-11-21)18(4)24(29)15-19(6-2)22-16-33-26(7-3)34-17-22/h5-13,15,22,26H,1,3-4,14,16-17H2,2H3/b19-6+,24-15+.

What are the key properties of 5-[(2Z,4E)-6-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-fluorohepta-2,4,6-trien-3-yl]-2-ethenyl-1,3-dioxane?

5-[(2Z,4E)-6-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-fluorohepta-2,4,6-trien-3-yl]-2-ethenyl-1,3-dioxane has a molecular weight of 468.52 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2Z,4E)-6-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-fluorohepta-2,4,6-trien-3-yl]-2-ethenyl-1,3-dioxane is sourced from PubChem (CID 89045928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).