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

C24H20F2O3 — CID 139858223

IUPAC2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane
SMILESCOCC1COC(c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)OC1
InChIInChI=1S/C24H20F2O3/c1-27-13-17-14-28-24(29-15-17)21-7-6-18(23(26)12-21)4-2-16-3-5-20-11-22(25)9-8-19(20)10-16/h3,5-12,17,24H,13-15H2,1H3
InChIKeyUSIXHNUIWSAJPN-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.83
Rot. Bonds3

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

2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane (PubChem CID 139858223) has the molecular formula C24H20F2O3 and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane
PubChem CID139858223
Molecular FormulaC24H20F2O3
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane
SMILESCOCC1COC(c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)OC1
InChIInChI=1S/C24H20F2O3/c1-27-13-17-14-28-24(29-15-17)21-7-6-18(23(26)12-21)4-2-16-3-5-20-11-22(25)9-8-19(20)10-16/h3,5-12,17,24H,13-15H2,1H3
InChIKeyUSIXHNUIWSAJPN-UHFFFAOYSA-N
XLogP4.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.83
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-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane?
The IUPAC name of 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane (CID 139858223) is 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane.
What is the SMILES notation for 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane?
The canonical SMILES for 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane is COCC1COC(c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)OC1.
What is the InChIKey of 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane?
The InChIKey is USIXHNUIWSAJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2O3/c1-27-13-17-14-28-24(29-15-17)21-7-6-18(23(26)12-21)4-2-16-3-5-20-11-22(25)9-8-19(20)10-16/h3,5-12,17,24H,13-15H2,1H3.
What are the key properties of 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane?
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane has a molecular weight of 394.42 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane is sourced from PubChem (CID 139858223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).