5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane

C21H26F4O5 — CID 22910719

IUPAC5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
SMILESCC/C=C/C1COC(CCC2COC(c3ccc(OC(F)(F)F)c(F)c3)OC2)OC1
InChIInChI=1S/C21H26F4O5/c1-2-3-4-14-10-26-19(27-11-14)8-5-15-12-28-20(29-13-15)16-6-7-18(17(22)9-16)30-21(23,24)25/h3-4,6-7,9,14-15,19-20H,2,5,8,10-13H2,1H3/b4-3+
InChIKeyXRUJAMVHKVWNOW-ONEGZZNKSA-N
MW434.43 g/mol
LogP5.12
Rot. Bonds7

About 5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane

5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane (PubChem CID 22910719) has the molecular formula C21H26F4O5 and a molecular weight of 434.43 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
PubChem CID22910719
Molecular FormulaC21H26F4O5
Molecular Weight434.43 g/mol
Exact Mass434.17
IUPAC Name5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
SMILESCC/C=C/C1COC(CCC2COC(c3ccc(OC(F)(F)F)c(F)c3)OC2)OC1
InChIInChI=1S/C21H26F4O5/c1-2-3-4-14-10-26-19(27-11-14)8-5-15-12-28-20(29-13-15)16-6-7-18(17(22)9-16)30-21(23,24)25/h3-4,6-7,9,14-15,19-20H,2,5,8,10-13H2,1H3/b4-3+
InChIKeyXRUJAMVHKVWNOW-ONEGZZNKSA-N
XLogP5.12
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
The IUPAC name of 5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane (CID 22910719) is 5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane.
What is the SMILES notation for 5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
The canonical SMILES for 5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane is CC/C=C/C1COC(CCC2COC(c3ccc(OC(F)(F)F)c(F)c3)OC2)OC1.
What is the InChIKey of 5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
The InChIKey is XRUJAMVHKVWNOW-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H26F4O5/c1-2-3-4-14-10-26-19(27-11-14)8-5-15-12-28-20(29-13-15)16-6-7-18(17(22)9-16)30-21(23,24)25/h3-4,6-7,9,14-15,19-20H,2,5,8,10-13H2,1H3/b4-3+.
What are the key properties of 5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane has a molecular weight of 434.43 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane is sourced from PubChem (CID 22910719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).