2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane

C22H23F3O3 — CID 139780654

IUPAC2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
SMILESC=CCCCc1ccc(C2OCC(c3ccc(OC(F)(F)F)cc3)CO2)cc1
InChIInChI=1S/C22H23F3O3/c1-2-3-4-5-16-6-8-18(9-7-16)21-26-14-19(15-27-21)17-10-12-20(13-11-17)28-22(23,24)25/h2,6-13,19,21H,1,3-5,14-15H2
InChIKeyRYBXLEGLGMHXOP-UHFFFAOYSA-N
MW392.42 g/mol
LogP5.92
Rot. Bonds7

About 2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane

2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane (PubChem CID 139780654) has the molecular formula C22H23F3O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
PubChem CID139780654
Molecular FormulaC22H23F3O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
SMILESC=CCCCc1ccc(C2OCC(c3ccc(OC(F)(F)F)cc3)CO2)cc1
InChIInChI=1S/C22H23F3O3/c1-2-3-4-5-16-6-8-18(9-7-16)21-26-14-19(15-27-21)17-10-12-20(13-11-17)28-22(23,24)25/h2,6-13,19,21H,1,3-5,14-15H2
InChIKeyRYBXLEGLGMHXOP-UHFFFAOYSA-N
XLogP5.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane?
The IUPAC name of 2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane (CID 139780654) is 2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane.
What is the SMILES notation for 2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane?
The canonical SMILES for 2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane is C=CCCCc1ccc(C2OCC(c3ccc(OC(F)(F)F)cc3)CO2)cc1.
What is the InChIKey of 2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane?
The InChIKey is RYBXLEGLGMHXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O3/c1-2-3-4-5-16-6-8-18(9-7-16)21-26-14-19(15-27-21)17-10-12-20(13-11-17)28-22(23,24)25/h2,6-13,19,21H,1,3-5,14-15H2.
What are the key properties of 2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane?
2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane has a molecular weight of 392.42 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane is sourced from PubChem (CID 139780654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).