5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane

C28H29ClF2O2 — CID 139872592

About 5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane

5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane (PubChem CID 139872592) has the molecular formula C28H29ClF2O2 and a molecular weight of 470.99 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane
• PubChem CID: 139872592
• Molecular Formula: C28H29ClF2O2
• Molecular Weight: 470.99 g/mol
• Exact Mass: 470.18
• IUPAC Name: 5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane
• SMILES: C=CCCC1COC(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)OC1
• InChI: InChI=1S/C28H29ClF2O2/c1-2-3-4-21-17-32-27(33-18-21)14-8-19-6-12-24-23(15-19)11-10-22(28(24)31)9-5-20-7-13-25(29)26(30)16-20/h2,6-7,10-13,15-16,21,27H,1,3-5,8-9,14,17-18H2
• InChIKey: AXMPEPULYOSUMV-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.99
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane?

The IUPAC name of 5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane (CID 139872592) is 5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane.

What is the SMILES notation for 5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane?

The canonical SMILES for 5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane is C=CCCC1COC(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)OC1.

What is the InChIKey of 5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane?

The InChIKey is AXMPEPULYOSUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2O2/c1-2-3-4-21-17-32-27(33-18-21)14-8-19-6-12-24-23(15-19)11-10-22(28(24)31)9-5-20-7-13-25(29)26(30)16-20/h2,6-7,10-13,15-16,21,27H,1,3-5,8-9,14,17-18H2.

What are the key properties of 5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane?

5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane has a molecular weight of 470.99 g/mol, XLogP of 7.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane is sourced from PubChem (CID 139872592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).