5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane

C20H25FO2 — CID 22876124

IUPAC5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane
SMILESC=CCCC1COC(c2ccc(C3CC=C(F)CC3)cc2)OC1
InChIInChI=1S/C20H25FO2/c1-2-3-4-15-13-22-20(23-14-15)18-7-5-16(6-8-18)17-9-11-19(21)12-10-17/h2,5-8,11,15,17,20H,1,3-4,9-10,12-14H2
InChIKeyKUAGYESCDIOINB-UHFFFAOYSA-N
MW316.42 g/mol
LogP5.44
Rot. Bonds5

About 5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane

5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane (PubChem CID 22876124) has the molecular formula C20H25FO2 and a molecular weight of 316.42 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane
PubChem CID22876124
Molecular FormulaC20H25FO2
Molecular Weight316.42 g/mol
Exact Mass316.18
IUPAC Name5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane
SMILESC=CCCC1COC(c2ccc(C3CC=C(F)CC3)cc2)OC1
InChIInChI=1S/C20H25FO2/c1-2-3-4-15-13-22-20(23-14-15)18-7-5-16(6-8-18)17-9-11-19(21)12-10-17/h2,5-8,11,15,17,20H,1,3-4,9-10,12-14H2
InChIKeyKUAGYESCDIOINB-UHFFFAOYSA-N
XLogP5.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.42
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 22876128
5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane
CID 18652891
5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane
CID 19781293
2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane
CID 54130812
5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane
CID 18997892
5-hex-5-enyl-2-[4-(4-methylphenyl)phenyl]-1,3-dioxane
CID 59498812
5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane
CID 67851198
5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane
CID 19781307
2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-pent-3-enyl-1,3-dioxane
CID 54334191
(4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate
CID 19938023
4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium
CID 101009955
1-(4-but-3-enylcyclohex-3-en-1-yl)-4-(4-ethylphenyl)benzene
CID 21464583

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane?
The IUPAC name of 5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane (CID 22876124) is 5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane?
The canonical SMILES for 5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane is C=CCCC1COC(c2ccc(C3CC=C(F)CC3)cc2)OC1.
What is the InChIKey of 5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane?
The InChIKey is KUAGYESCDIOINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO2/c1-2-3-4-15-13-22-20(23-14-15)18-7-5-16(6-8-18)17-9-11-19(21)12-10-17/h2,5-8,11,15,17,20H,1,3-4,9-10,12-14H2.
What are the key properties of 5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane?
5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane has a molecular weight of 316.42 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane is sourced from PubChem (CID 22876124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).