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

C21H28F2O4 — CID 22910649

IUPAC2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane
SMILESCCC/C=C/C1COC(CCC2COC(c3ccc(F)c(F)c3)OC2)OC1
InChIInChI=1S/C21H28F2O4/c1-2-3-4-5-15-11-24-20(25-12-15)9-6-16-13-26-21(27-14-16)17-7-8-18(22)19(23)10-17/h4-5,7-8,10,15-16,20-21H,2-3,6,9,11-14H2,1H3/b5-4+
InChIKeyMJMHGKYIFOAFPU-SNAWJCMRSA-N
MW382.45 g/mol
LogP4.75
Rot. Bonds7

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

2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane (PubChem CID 22910649) has the molecular formula C21H28F2O4 and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane
PubChem CID22910649
Molecular FormulaC21H28F2O4
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane
SMILESCCC/C=C/C1COC(CCC2COC(c3ccc(F)c(F)c3)OC2)OC1
InChIInChI=1S/C21H28F2O4/c1-2-3-4-5-15-11-24-20(25-12-15)9-6-16-13-26-21(27-14-16)17-7-8-18(22)19(23)10-17/h4-5,7-8,10,15-16,20-21H,2-3,6,9,11-14H2,1H3/b5-4+
InChIKeyMJMHGKYIFOAFPU-SNAWJCMRSA-N
XLogP4.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910675
5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910719
2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
CID 54191136
5-pent-1-enyl-2-(4-propylphenyl)-1,3-dioxane
CID 54332797
5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910620
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
1,2-difluoro-4-(3-pent-1-enylcyclohexyl)benzene
CID 57091886
2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 54040970
2-[4-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]phenyl]-5-pent-1-enyl-1,3-dioxane
CID 54130812
2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane
CID 19019259
1,2-difluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19695333
2-(3-fluorophenyl)-5-propyl-1,3-dioxane
CID 54244668

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane?
The IUPAC name of 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane (CID 22910649) is 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane is CCC/C=C/C1COC(CCC2COC(c3ccc(F)c(F)c3)OC2)OC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane?
The InChIKey is MJMHGKYIFOAFPU-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H28F2O4/c1-2-3-4-5-15-11-24-20(25-12-15)9-6-16-13-26-21(27-14-16)17-7-8-18(22)19(23)10-17/h4-5,7-8,10,15-16,20-21H,2-3,6,9,11-14H2,1H3/b5-4+.
What are the key properties of 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane?
2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane has a molecular weight of 382.45 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane is sourced from PubChem (CID 22910649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).