5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane

C27H20F8O3 — CID 122577039

About 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane

5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane (PubChem CID 122577039) has the molecular formula C27H20F8O3 and a molecular weight of 544.44 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
• PubChem CID: 122577039
• Molecular Formula: C27H20F8O3
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.13
• IUPAC Name: 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
• SMILES: C=CCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C27H20F8O3/c1-2-3-4-14-12-36-26(37-13-14)16-9-20(29)24(21(30)10-16)27(34,35)38-17-5-6-18(19(28)11-17)15-7-22(31)25(33)23(32)8-15/h2,5-11,14,26H,1,3-4,12-13H2
• InChIKey: IQHAYMWVULNVDP-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane?

The IUPAC name of 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane (CID 122577039) is 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane.

What is the SMILES notation for 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane?

The canonical SMILES for 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane is C=CCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane?

The InChIKey is IQHAYMWVULNVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F8O3/c1-2-3-4-14-12-36-26(37-13-14)16-9-20(29)24(21(30)10-16)27(34,35)38-17-5-6-18(19(28)11-17)15-7-22(31)25(33)23(32)8-15/h2,5-11,14,26H,1,3-4,12-13H2.

What are the key properties of 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane?

5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane has a molecular weight of 544.44 g/mol, XLogP of 7.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane is sourced from PubChem (CID 122577039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).