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

C28H26F4O3 — CID 139857592

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

2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(3-methoxypropyl)-1,3-dioxane (PubChem CID 139857592) has the molecular formula C28H26F4O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(3-methoxypropyl)-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(3-methoxypropyl)-1,3-dioxane
• PubChem CID: 139857592
• Molecular Formula: C28H26F4O3
• Molecular Weight: 486.51 g/mol
• Exact Mass: 486.18
• IUPAC Name: 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(3-methoxypropyl)-1,3-dioxane
• SMILES: COCCCC1COC(CCc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)OC1
• InChI: InChI=1S/C28H26F4O3/c1-33-10-2-3-20-16-34-28(35-17-20)9-6-19-12-24(29)23(25(30)13-19)8-5-18-4-7-21-14-26(31)27(32)15-22(21)11-18/h4,7,11-15,20,28H,2-3,6,9-10,16-17H2,1H3
• InChIKey: MLRITKSDYVFRTD-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.51
LogP ≤ 5	6.14
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-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(3-methoxypropyl)-1,3-dioxane?

The IUPAC name of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(3-methoxypropyl)-1,3-dioxane (CID 139857592) is 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(3-methoxypropyl)-1,3-dioxane.

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

The canonical SMILES for 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(3-methoxypropyl)-1,3-dioxane is COCCCC1COC(CCc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)OC1.

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

The InChIKey is MLRITKSDYVFRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4O3/c1-33-10-2-3-20-16-34-28(35-17-20)9-6-19-12-24(29)23(25(30)13-19)8-5-18-4-7-21-14-26(31)27(32)15-22(21)11-18/h4,7,11-15,20,28H,2-3,6,9-10,16-17H2,1H3.

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

2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(3-methoxypropyl)-1,3-dioxane has a molecular weight of 486.51 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(3-methoxypropyl)-1,3-dioxane is sourced from PubChem (CID 139857592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).