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

C20H27FO4 — CID 22910675

IUPAC5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
SMILESCC/C=C/C1COC(CCC2COC(c3ccc(F)cc3)OC2)OC1
InChIInChI=1S/C20H27FO4/c1-2-3-4-15-11-22-19(23-12-15)10-5-16-13-24-20(25-14-16)17-6-8-18(21)9-7-17/h3-4,6-9,15-16,19-20H,2,5,10-14H2,1H3/b4-3+
InChIKeyBYLZUXZEEIOZOF-ONEGZZNKSA-N
MW350.43 g/mol
LogP4.22
Rot. Bonds6

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

5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane (PubChem CID 22910675) has the molecular formula C20H27FO4 and a molecular weight of 350.43 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
PubChem CID22910675
Molecular FormulaC20H27FO4
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
SMILESCC/C=C/C1COC(CCC2COC(c3ccc(F)cc3)OC2)OC1
InChIInChI=1S/C20H27FO4/c1-2-3-4-15-11-22-19(23-12-15)10-5-16-13-24-20(25-14-16)17-6-8-18(21)9-7-17/h3-4,6-9,15-16,19-20H,2,5,10-14H2,1H3/b4-3+
InChIKeyBYLZUXZEEIOZOF-ONEGZZNKSA-N
XLogP4.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910719
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane
CID 22910649
5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane
CID 57218555
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 19738699
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
2-ethyl-5-[2-[5-[(Z)-prop-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane
CID 70186654
4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile
CID 22910583
5-pent-1-enyl-2-(4-propylphenyl)-1,3-dioxane
CID 54332797
5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane
CID 54553899
5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
CID 56627238
2-(3-fluorophenyl)-5-propyl-1,3-dioxane
CID 54244668

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
The IUPAC name of 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane (CID 22910675) is 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane.
What is the SMILES notation for 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
The canonical SMILES for 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane is CC/C=C/C1COC(CCC2COC(c3ccc(F)cc3)OC2)OC1.
What is the InChIKey of 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
The InChIKey is BYLZUXZEEIOZOF-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H27FO4/c1-2-3-4-15-11-22-19(23-12-15)10-5-16-13-24-20(25-14-16)17-6-8-18(21)9-7-17/h3-4,6-9,15-16,19-20H,2,5,10-14H2,1H3/b4-3+.
What are the key properties of 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane has a molecular weight of 350.43 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane is sourced from PubChem (CID 22910675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).