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

C22H30F2O2 — CID 18652893

IUPAC5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1,3-dioxane
SMILESC=CCCC1COC(C2CCC(CCc3ccc(F)c(F)c3)CC2)OC1
InChIInChI=1S/C22H30F2O2/c1-2-3-4-18-14-25-22(26-15-18)19-10-7-16(8-11-19)5-6-17-9-12-20(23)21(24)13-17/h2,9,12-13,16,18-19,22H,1,3-8,10-11,14-15H2
InChIKeyUCGRQODQRHUYIY-UHFFFAOYSA-N
MW364.48 g/mol
LogP5.66
Rot. Bonds7

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

5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1,3-dioxane (PubChem CID 18652893) has the molecular formula C22H30F2O2 and a molecular weight of 364.48 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1,3-dioxane
PubChem CID18652893
Molecular FormulaC22H30F2O2
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1,3-dioxane
SMILESC=CCCC1COC(C2CCC(CCc3ccc(F)c(F)c3)CC2)OC1
InChIInChI=1S/C22H30F2O2/c1-2-3-4-18-14-25-22(26-15-18)19-10-7-16(8-11-19)5-6-17-9-12-20(23)21(24)13-17/h2,9,12-13,16,18-19,22H,1,3-8,10-11,14-15H2
InChIKeyUCGRQODQRHUYIY-UHFFFAOYSA-N
XLogP5.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1,3-dioxane (CID 18652893) is 5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1,3-dioxane is C=CCCC1COC(C2CCC(CCc3ccc(F)c(F)c3)CC2)OC1.
What is the InChIKey of 5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1,3-dioxane?
The InChIKey is UCGRQODQRHUYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2O2/c1-2-3-4-18-14-25-22(26-15-18)19-10-7-16(8-11-19)5-6-17-9-12-20(23)21(24)13-17/h2,9,12-13,16,18-19,22H,1,3-8,10-11,14-15H2.
What are the key properties of 5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1,3-dioxane?
5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1,3-dioxane has a molecular weight of 364.48 g/mol, XLogP of 5.66, 7 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-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 18652893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).