2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane

C25H18F4O2 — CID 139857340

IUPAC2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane
SMILESC=CCC1COC(c2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)OC1
InChIInChI=1S/C25H18F4O2/c1-2-3-16-13-30-25(31-14-16)18-11-22(27)20(23(28)12-18)8-5-15-4-7-19-17(10-15)6-9-21(26)24(19)29/h2,4,6-7,9-12,16,25H,1,3,13-14H2
InChIKeyWTJKVDGLXVNSSZ-UHFFFAOYSA-N
MW426.41 g/mol
LogP6.03
Rot. Bonds3

About 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane

2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane (PubChem CID 139857340) has the molecular formula C25H18F4O2 and a molecular weight of 426.41 g/mol. Its IUPAC name is 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane
PubChem CID139857340
Molecular FormulaC25H18F4O2
Molecular Weight426.41 g/mol
Exact Mass426.12
IUPAC Name2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane
SMILESC=CCC1COC(c2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)OC1
InChIInChI=1S/C25H18F4O2/c1-2-3-16-13-30-25(31-14-16)18-11-22(27)20(23(28)12-18)8-5-15-4-7-19-17(10-15)6-9-21(26)24(19)29/h2,4,6-7,9-12,16,25H,1,3,13-14H2
InChIKeyWTJKVDGLXVNSSZ-UHFFFAOYSA-N
XLogP6.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.41
LogP ≤ 56.03
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-[(E)-pent-3-enyl]-1,3-dioxane
CID 139858514
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane
CID 139857103
6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139859598
5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane
CID 67851198
1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139857527
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane
CID 139859439
6-[2-(4-ethenyl-2,6-difluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139846771
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 139859068
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 139857975
6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858190
2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane
CID 139858090
6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858345

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane?
The IUPAC name of 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane (CID 139857340) is 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane?
The canonical SMILES for 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane is C=CCC1COC(c2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane?
The InChIKey is WTJKVDGLXVNSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4O2/c1-2-3-16-13-30-25(31-14-16)18-11-22(27)20(23(28)12-18)8-5-15-4-7-19-17(10-15)6-9-21(26)24(19)29/h2,4,6-7,9-12,16,25H,1,3,13-14H2.
What are the key properties of 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane?
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane has a molecular weight of 426.41 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane is sourced from PubChem (CID 139857340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).