5-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane

C20H20F2O2 — CID 19019251

IUPAC5-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane
SMILESCC/C=C/C1COC(c2ccc(-c3ccc(F)c(F)c3)cc2)OC1
InChIInChI=1S/C20H20F2O2/c1-2-3-4-14-12-23-20(24-13-14)16-7-5-15(6-8-16)17-9-10-18(21)19(22)11-17/h3-11,14,20H,2,12-13H2,1H3/b4-3+
InChIKeyZVLDBRAFRRSJCC-ONEGZZNKSA-N
MW330.37 g/mol
LogP5.26
Rot. Bonds4

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

5-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane (PubChem CID 19019251) has the molecular formula C20H20F2O2 and a molecular weight of 330.37 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane
PubChem CID19019251
Molecular FormulaC20H20F2O2
Molecular Weight330.37 g/mol
Exact Mass330.14
IUPAC Name5-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane
SMILESCC/C=C/C1COC(c2ccc(-c3ccc(F)c(F)c3)cc2)OC1
InChIInChI=1S/C20H20F2O2/c1-2-3-4-14-12-23-20(24-13-14)16-7-5-15(6-8-16)17-9-10-18(21)19(22)11-17/h3-11,14,20H,2,12-13H2,1H3/b4-3+
InChIKeyZVLDBRAFRRSJCC-ONEGZZNKSA-N
XLogP5.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.37
LogP ≤ 55.26
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-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane?
The IUPAC name of 5-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane (CID 19019251) is 5-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane?
The canonical SMILES for 5-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane is CC/C=C/C1COC(c2ccc(-c3ccc(F)c(F)c3)cc2)OC1.
What is the InChIKey of 5-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane?
The InChIKey is ZVLDBRAFRRSJCC-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H20F2O2/c1-2-3-4-14-12-23-20(24-13-14)16-7-5-15(6-8-16)17-9-10-18(21)19(22)11-17/h3-11,14,20H,2,12-13H2,1H3/b4-3+.
What are the key properties of 5-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane?
5-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane has a molecular weight of 330.37 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-2-[4-(3,4-difluorophenyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 19019251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).