2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane

C24H20F4O2 — CID 144548688

About 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane

2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane (PubChem CID 144548688) has the molecular formula C24H20F4O2 and a molecular weight of 416.41 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane
• PubChem CID: 144548688
• Molecular Formula: C24H20F4O2
• Molecular Weight: 416.41 g/mol
• Exact Mass: 416.14
• IUPAC Name: 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane
• SMILES: CC1COC(c2ccc(C3=CC(F)=C(c4cc(F)c(F)c(F)c4)CC=C3)cc2)OC1
• InChI: InChI=1S/C24H20F4O2/c1-14-12-29-24(30-13-14)16-7-5-15(6-8-16)17-3-2-4-19(20(25)9-17)18-10-21(26)23(28)22(27)11-18/h2-3,5-11,14,24H,4,12-13H2,1H3
• InChIKey: PXPOFOSGPJGHHR-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.41
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane?

The IUPAC name of 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane (CID 144548688) is 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane?

The canonical SMILES for 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane is CC1COC(c2ccc(C3=CC(F)=C(c4cc(F)c(F)c(F)c4)CC=C3)cc2)OC1.

What is the InChIKey of 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane?

The InChIKey is PXPOFOSGPJGHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4O2/c1-14-12-29-24(30-13-14)16-7-5-15(6-8-16)17-3-2-4-19(20(25)9-17)18-10-21(26)23(28)22(27)11-18/h2-3,5-11,14,24H,4,12-13H2,1H3.

What are the key properties of 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane?

2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane has a molecular weight of 416.41 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)cyclohepta-1,3,6-trien-1-yl]phenyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 144548688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).