2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane

C28H28F4O3 — CID 139874860

About 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane

2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 139874860) has the molecular formula C28H28F4O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• PubChem CID: 139874860
• Molecular Formula: C28H28F4O3
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.20
• IUPAC Name: 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• SMILES: C/C=C/CCC1COC(c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)OC1
• InChI: InChI=1S/C28H28F4O3/c1-2-3-4-5-19-16-33-27(34-17-19)22-11-12-23-21(15-22)10-9-20(26(23)30)8-6-18-7-13-25(24(29)14-18)35-28(31)32/h2-3,7,9-15,19,27-28H,4-6,8,16-17H2,1H3/b3-2+
• InChIKey: MEHWEPCBLLRRGE-NSCUHMNNSA-N
• XLogP: 7.52
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 139874860) is 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

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

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

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

The InChIKey is MEHWEPCBLLRRGE-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H28F4O3/c1-2-3-4-5-19-16-33-27(34-17-19)22-11-12-23-21(15-22)10-9-20(26(23)30)8-6-18-7-13-25(24(29)14-18)35-28(31)32/h2-3,7,9-15,19,27-28H,4-6,8,16-17H2,1H3/b3-2+.

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

2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 488.52 g/mol, XLogP of 7.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 139874860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).