2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane

C22H21F3O2 — CID 67685872

IUPAC2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2cc(F)c(C#Cc3ccc(C)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H21F3O2/c1-3-4-16-12-26-22(27-13-16)17-10-20(24)18(21(25)11-17)8-7-15-6-5-14(2)19(23)9-15/h5-6,9-11,16,22H,3-4,12-13H2,1-2H3
InChIKeyMQMUATKKQBBKFN-UHFFFAOYSA-N
MW374.40 g/mol
LogP5.27
Rot. Bonds3

About 2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane

2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane (PubChem CID 67685872) has the molecular formula C22H21F3O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane
PubChem CID67685872
Molecular FormulaC22H21F3O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2cc(F)c(C#Cc3ccc(C)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H21F3O2/c1-3-4-16-12-26-22(27-13-16)17-10-20(24)18(21(25)11-17)8-7-15-6-5-14(2)19(23)9-15/h5-6,9-11,16,22H,3-4,12-13H2,1-2H3
InChIKeyMQMUATKKQBBKFN-UHFFFAOYSA-N
XLogP5.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.40
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 139859068
5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane
CID 67851198
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane
CID 139857651
2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane
CID 139858090
4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile
CID 175875476
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139858514
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
2-[4-(4-chlorophenyl)-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 54471568
2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 54040970
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 139857975
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane
CID 139857340

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane (CID 67685872) is 2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane is CCCC1COC(c2cc(F)c(C#Cc3ccc(C)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane?
The InChIKey is MQMUATKKQBBKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O2/c1-3-4-16-12-26-22(27-13-16)17-10-20(24)18(21(25)11-17)8-7-15-6-5-14(2)19(23)9-15/h5-6,9-11,16,22H,3-4,12-13H2,1-2H3.
What are the key properties of 2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane?
2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane has a molecular weight of 374.40 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 67685872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).