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

C22H18F4O2 — CID 67851198

IUPAC5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane
SMILESC=CCCC1COC(c2cc(F)c(C#Cc3ccc(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H18F4O2/c1-2-3-4-15-12-27-22(28-13-15)16-10-19(24)17(20(25)11-16)7-5-14-6-8-18(23)21(26)9-14/h2,6,8-11,15,22H,1,3-4,12-13H2
InChIKeyLDNGMDFVZCQJII-UHFFFAOYSA-N
MW390.38 g/mol
LogP5.27
Rot. Bonds4

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

5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane (PubChem CID 67851198) has the molecular formula C22H18F4O2 and a molecular weight of 390.38 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane
PubChem CID67851198
Molecular FormulaC22H18F4O2
Molecular Weight390.38 g/mol
Exact Mass390.12
IUPAC Name5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane
SMILESC=CCCC1COC(c2cc(F)c(C#Cc3ccc(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H18F4O2/c1-2-3-4-15-12-27-22(28-13-15)16-10-19(24)17(20(25)11-16)7-5-14-6-8-18(23)21(26)9-14/h2,6,8-11,15,22H,1,3-4,12-13H2
InChIKeyLDNGMDFVZCQJII-UHFFFAOYSA-N
XLogP5.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.38
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane
CID 139857340
2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane
CID 67685872
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 139859068
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139858514
6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858293
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane
CID 139857651
5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane
CID 19781293
5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane
CID 18652891
2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868708
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139858013
2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane
CID 139858090
2-[2-(3,4-difluorophenyl)ethynyl]-5-ethenyl-1,3-difluorobenzene
CID 71402744

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane?
The IUPAC name of 5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane (CID 67851198) is 5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane.
What is the SMILES notation for 5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane?
The canonical SMILES for 5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane is C=CCCC1COC(c2cc(F)c(C#Cc3ccc(F)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane?
The InChIKey is LDNGMDFVZCQJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4O2/c1-2-3-4-15-12-27-22(28-13-15)16-10-19(24)17(20(25)11-16)7-5-14-6-8-18(23)21(26)9-14/h2,6,8-11,15,22H,1,3-4,12-13H2.
What are the key properties of 5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane?
5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane has a molecular weight of 390.38 g/mol, XLogP of 5.27, 4 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)ethynyl]-3,5-difluorophenyl]-1,3-dioxane is sourced from PubChem (CID 67851198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).