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

C23H32F2O2 — CID 18652894

IUPAC2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-5-pent-4-enyl-1,3-dioxane
SMILESC=CCCCC1COC(C2CCC(CCc3ccc(F)c(F)c3)CC2)OC1
InChIInChI=1S/C23H32F2O2/c1-2-3-4-5-19-15-26-23(27-16-19)20-11-8-17(9-12-20)6-7-18-10-13-21(24)22(25)14-18/h2,10,13-14,17,19-20,23H,1,3-9,11-12,15-16H2
InChIKeyJYZMHAJANRQXGJ-UHFFFAOYSA-N
MW378.50 g/mol
LogP6.05
Rot. Bonds8

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

2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-5-pent-4-enyl-1,3-dioxane (PubChem CID 18652894) has the molecular formula C23H32F2O2 and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-5-pent-4-enyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-5-pent-4-enyl-1,3-dioxane
PubChem CID18652894
Molecular FormulaC23H32F2O2
Molecular Weight378.50 g/mol
Exact Mass378.24
IUPAC Name2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-5-pent-4-enyl-1,3-dioxane
SMILESC=CCCCC1COC(C2CCC(CCc3ccc(F)c(F)c3)CC2)OC1
InChIInChI=1S/C23H32F2O2/c1-2-3-4-5-19-15-26-23(27-16-19)20-11-8-17(9-12-20)6-7-18-10-13-21(24)22(25)14-18/h2,10,13-14,17,19-20,23H,1,3-9,11-12,15-16H2
InChIKeyJYZMHAJANRQXGJ-UHFFFAOYSA-N
XLogP6.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-5-pent-4-enyl-1,3-dioxane?
The IUPAC name of 2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-5-pent-4-enyl-1,3-dioxane (CID 18652894) is 2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-5-pent-4-enyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-5-pent-4-enyl-1,3-dioxane?
The canonical SMILES for 2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-5-pent-4-enyl-1,3-dioxane is C=CCCCC1COC(C2CCC(CCc3ccc(F)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-5-pent-4-enyl-1,3-dioxane?
The InChIKey is JYZMHAJANRQXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2O2/c1-2-3-4-5-19-15-26-23(27-16-19)20-11-8-17(9-12-20)6-7-18-10-13-21(24)22(25)14-18/h2,10,13-14,17,19-20,23H,1,3-9,11-12,15-16H2.
What are the key properties of 2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-5-pent-4-enyl-1,3-dioxane?
2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-5-pent-4-enyl-1,3-dioxane has a molecular weight of 378.50 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-5-pent-4-enyl-1,3-dioxane is sourced from PubChem (CID 18652894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).