2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane

C26H22F4O3 — CID 139857651

About 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane

2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane (PubChem CID 139857651) has the molecular formula C26H22F4O3 and a molecular weight of 458.45 g/mol. Its IUPAC name is 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane
• PubChem CID: 139857651
• Molecular Formula: C26H22F4O3
• Molecular Weight: 458.45 g/mol
• Exact Mass: 458.15
• IUPAC Name: 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane
• SMILES: COCCCC1COC(c2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)OC1
• InChI: InChI=1S/C26H22F4O3/c1-31-8-2-3-17-14-32-26(33-15-17)20-12-22(27)21(23(28)13-20)7-5-16-4-6-18-10-24(29)25(30)11-19(18)9-16/h4,6,9-13,17,26H,2-3,8,14-15H2,1H3
• InChIKey: NUGVEWQLTHVCOT-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.45
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane?

The IUPAC name of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane (CID 139857651) is 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane.

What is the SMILES notation for 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane?

The canonical SMILES for 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane is COCCCC1COC(c2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane?

The InChIKey is NUGVEWQLTHVCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4O3/c1-31-8-2-3-17-14-32-26(33-15-17)20-12-22(27)21(23(28)13-20)7-5-16-4-6-18-10-24(29)25(30)11-19(18)9-16/h4,6,9-13,17,26H,2-3,8,14-15H2,1H3.

What are the key properties of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane?

2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane has a molecular weight of 458.45 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane is sourced from PubChem (CID 139857651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).