2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane

C24H19F3O3 — CID 139858090

IUPAC2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane
SMILESCOCC1COC(c2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)OC1
InChIInChI=1S/C24H19F3O3/c1-28-12-16-13-29-24(30-14-16)19-10-22(26)21(23(27)11-19)7-3-15-2-4-18-9-20(25)6-5-17(18)8-15/h2,4-6,8-11,16,24H,12-14H2,1H3
InChIKeyJRWAXRNKUDZDMH-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.96
Rot. Bonds3

About 2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane

2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane (PubChem CID 139858090) has the molecular formula C24H19F3O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane
PubChem CID139858090
Molecular FormulaC24H19F3O3
Molecular Weight412.41 g/mol
Exact Mass412.13
IUPAC Name2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane
SMILESCOCC1COC(c2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)OC1
InChIInChI=1S/C24H19F3O3/c1-28-12-16-13-29-24(30-14-16)19-10-22(26)21(23(27)11-19)7-3-15-2-4-18-9-20(25)6-5-17(18)8-15/h2,4-6,8-11,16,24H,12-14H2,1H3
InChIKeyJRWAXRNKUDZDMH-UHFFFAOYSA-N
XLogP4.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane?
The IUPAC name of 2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane (CID 139858090) is 2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane.
What is the SMILES notation for 2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane?
The canonical SMILES for 2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane is COCC1COC(c2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)OC1.
What is the InChIKey of 2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane?
The InChIKey is JRWAXRNKUDZDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O3/c1-28-12-16-13-29-24(30-14-16)19-10-22(26)21(23(27)11-19)7-3-15-2-4-18-9-20(25)6-5-17(18)8-15/h2,4-6,8-11,16,24H,12-14H2,1H3.
What are the key properties of 2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane?
2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane has a molecular weight of 412.41 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane is sourced from PubChem (CID 139858090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).