2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane

C28H27F5O2 — CID 139871995

About 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane

2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 139871995) has the molecular formula C28H27F5O2 and a molecular weight of 490.51 g/mol. Its IUPAC name is 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• PubChem CID: 139871995
• Molecular Formula: C28H27F5O2
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.19
• IUPAC Name: 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• SMILES: C/C=C/CCC1COC(c2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)OC1
• InChI: InChI=1S/C28H27F5O2/c1-2-3-4-5-19-16-34-27(35-17-19)22-11-12-23-21(15-22)10-9-20(26(23)30)8-6-18-7-13-24(25(29)14-18)28(31,32)33/h2-3,7,9-15,19,27H,4-6,8,16-17H2,1H3/b3-2+
• InChIKey: KAZWNXWIBQIDRL-NSCUHMNNSA-N
• XLogP: 7.94
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	7.94
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 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

The IUPAC name of 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 139871995) is 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

What is the SMILES notation for 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

The canonical SMILES for 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(c2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)OC1.

What is the InChIKey of 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

The InChIKey is KAZWNXWIBQIDRL-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H27F5O2/c1-2-3-4-5-19-16-34-27(35-17-19)22-11-12-23-21(15-22)10-9-20(26(23)30)8-6-18-7-13-24(25(29)14-18)28(31,32)33/h2-3,7,9-15,19,27H,4-6,8,16-17H2,1H3/b3-2+.

What are the key properties of 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 490.51 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 139871995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).