2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane

C23H31FO2 — CID 118594067

IUPAC2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(C2=CCC(/C=C/c3ccc(CC)cc3)CC2)OC1
InChIInChI=1S/C23H31FO2/c1-3-15-23(24)16-25-22(26-17-23)21-13-11-20(12-14-21)10-9-19-7-5-18(4-2)6-8-19/h5-10,13,20,22H,3-4,11-12,14-17H2,1-2H3/b10-9+
InChIKeyYXDBISCUNGDSMD-MDZDMXLPSA-N
MW358.50 g/mol
LogP5.87
Rot. Bonds6

About 2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane

2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118594067) has the molecular formula C23H31FO2 and a molecular weight of 358.50 g/mol. Its IUPAC name is 2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane
PubChem CID118594067
Molecular FormulaC23H31FO2
Molecular Weight358.50 g/mol
Exact Mass358.23
IUPAC Name2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(C2=CCC(/C=C/c3ccc(CC)cc3)CC2)OC1
InChIInChI=1S/C23H31FO2/c1-3-15-23(24)16-25-22(26-17-23)21-13-11-20(12-14-21)10-9-19-7-5-18(4-2)6-8-19/h5-10,13,20,22H,3-4,11-12,14-17H2,1-2H3/b10-9+
InChIKeyYXDBISCUNGDSMD-MDZDMXLPSA-N
XLogP5.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 55.87
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 2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane (CID 118594067) is 2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane is CCCC1(F)COC(C2=CCC(/C=C/c3ccc(CC)cc3)CC2)OC1.
What is the InChIKey of 2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane?
The InChIKey is YXDBISCUNGDSMD-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H31FO2/c1-3-15-23(24)16-25-22(26-17-23)21-13-11-20(12-14-21)10-9-19-7-5-18(4-2)6-8-19/h5-10,13,20,22H,3-4,11-12,14-17H2,1-2H3/b10-9+.
What are the key properties of 2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane?
2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 358.50 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118594067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).