2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane

C25H19F3O2 — CID 139856701

IUPAC2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane
SMILESC=CCC1COC(c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)CO1
InChIInChI=1S/C25H19F3O2/c1-2-3-20-14-30-23(15-29-20)18-9-6-16(7-10-18)4-5-17-8-11-21-19(12-17)13-22(26)25(28)24(21)27/h2,6-13,20,23H,1,3,14-15H2
InChIKeyAYLBZUXRMRFGAY-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.69
Rot. Bonds3

About 2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane

2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane (PubChem CID 139856701) has the molecular formula C25H19F3O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane.

Molecular Properties

Compound Name2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane
PubChem CID139856701
Molecular FormulaC25H19F3O2
Molecular Weight408.42 g/mol
Exact Mass408.13
IUPAC Name2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane
SMILESC=CCC1COC(c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)CO1
InChIInChI=1S/C25H19F3O2/c1-2-3-20-14-30-23(15-29-20)18-9-6-16(7-10-18)4-5-17-8-11-21-19(12-17)13-22(26)25(28)24(21)27/h2,6-13,20,23H,1,3,14-15H2
InChIKeyAYLBZUXRMRFGAY-UHFFFAOYSA-N
XLogP5.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane
CID 139858581
(2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane
CID 139857905
1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857257
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane
CID 139857340
6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene
CID 139854188
6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858896
6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene
CID 139847029
5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139858771
5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
CID 139858925
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858728
5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
CID 139857563
5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
CID 139856962

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane?
The IUPAC name of 2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane (CID 139856701) is 2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane.
What is the SMILES notation for 2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane?
The canonical SMILES for 2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane is C=CCC1COC(c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)CO1.
What is the InChIKey of 2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane?
The InChIKey is AYLBZUXRMRFGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O2/c1-2-3-20-14-30-23(15-29-20)18-9-6-16(7-10-18)4-5-17-8-11-21-19(12-17)13-22(26)25(28)24(21)27/h2,6-13,20,23H,1,3,14-15H2.
What are the key properties of 2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane?
2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane has a molecular weight of 408.42 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane is sourced from PubChem (CID 139856701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).