5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane

C26H23F3O3 — CID 139857563

About 5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane

5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane (PubChem CID 139857563) has the molecular formula C26H23F3O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
• PubChem CID: 139857563
• Molecular Formula: C26H23F3O3
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.16
• IUPAC Name: 5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
• SMILES: COCC1COC(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)OC1
• InChI: InChI=1S/C26H23F3O3/c1-30-14-20-15-31-24(32-16-20)11-9-18-4-2-17(3-5-18)6-7-19-8-10-22-21(12-19)13-23(27)26(29)25(22)28/h2-5,8,10,12-13,20,24H,9,11,14-16H2,1H3
• InChIKey: RIRALIOUNYFXBS-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane?

The IUPAC name of 5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane (CID 139857563) is 5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane.

What is the SMILES notation for 5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane?

The canonical SMILES for 5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane is COCC1COC(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)OC1.

What is the InChIKey of 5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane?

The InChIKey is RIRALIOUNYFXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3O3/c1-30-14-20-15-31-24(32-16-20)11-9-18-4-2-17(3-5-18)6-7-19-8-10-22-21(12-19)13-23(27)26(29)25(22)28/h2-5,8,10,12-13,20,24H,9,11,14-16H2,1H3.

What are the key properties of 5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane?

5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane has a molecular weight of 440.46 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane is sourced from PubChem (CID 139857563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).