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

C20H26F2O4 — CID 54553899

IUPAC5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane
SMILESCCC=CC1COC(C2COC(CCc3ccc(F)c(F)c3)OC2)OC1
InChIInChI=1S/C20H26F2O4/c1-2-3-4-15-10-25-20(26-11-15)16-12-23-19(24-13-16)8-6-14-5-7-17(21)18(22)9-14/h3-5,7,9,15-16,19-20H,2,6,8,10-13H2,1H3
InChIKeyZLUVALUKFWTZHH-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.84
Rot. Bonds6

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

5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane (PubChem CID 54553899) has the molecular formula C20H26F2O4 and a molecular weight of 368.42 g/mol. Its IUPAC name is 5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane
PubChem CID54553899
Molecular FormulaC20H26F2O4
Molecular Weight368.42 g/mol
Exact Mass368.18
IUPAC Name5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane
SMILESCCC=CC1COC(C2COC(CCc3ccc(F)c(F)c3)OC2)OC1
InChIInChI=1S/C20H26F2O4/c1-2-3-4-15-10-25-20(26-11-15)16-12-23-19(24-13-16)8-6-14-5-7-17(21)18(22)9-14/h3-5,7,9,15-16,19-20H,2,6,8,10-13H2,1H3
InChIKeyZLUVALUKFWTZHH-UHFFFAOYSA-N
XLogP3.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.84
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

2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 22876825
2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
CID 54191136
4-[2-[4-[(E)-2-[4-(4-ethylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]-1,2-difluorobenzene
CID 19992698
2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
CID 18997894
2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane
CID 22910649
5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910675
2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane
CID 83936226
5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
CID 20656959
2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656599
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656617
2-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethyl]propane-1,3-diol
CID 22910574
2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656655

Frequently Asked Questions

What is the IUPAC name of 5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane?
The IUPAC name of 5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane (CID 54553899) is 5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane.
What is the SMILES notation for 5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane?
The canonical SMILES for 5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane is CCC=CC1COC(C2COC(CCc3ccc(F)c(F)c3)OC2)OC1.
What is the InChIKey of 5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane?
The InChIKey is ZLUVALUKFWTZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2O4/c1-2-3-4-15-10-25-20(26-11-15)16-12-23-19(24-13-16)8-6-14-5-7-17(21)18(22)9-14/h3-5,7,9,15-16,19-20H,2,6,8,10-13H2,1H3.
What are the key properties of 5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane?
5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane has a molecular weight of 368.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane is sourced from PubChem (CID 54553899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).