2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane

C28H22F8O3 — CID 58077370

About 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane

2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane (PubChem CID 58077370) has the molecular formula C28H22F8O3 and a molecular weight of 558.47 g/mol. Its IUPAC name is 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane
• PubChem CID: 58077370
• Molecular Formula: C28H22F8O3
• Molecular Weight: 558.47 g/mol
• Exact Mass: 558.14
• IUPAC Name: 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane
• SMILES: CCCC1COC(c2ccc(-c3cc(F)c(/C=C/C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C28H22F8O3/c1-2-3-15-13-37-27(38-14-15)16-4-5-19(21(29)8-16)17-9-22(30)20(23(31)10-17)6-7-28(35,36)39-18-11-24(32)26(34)25(33)12-18/h4-12,15,27H,2-3,13-14H2,1H3/b7-6+
• InChIKey: QPTDYTLFAQASDH-VOTSOKGWSA-N
• XLogP: 8.33
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane (CID 58077370) is 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane?

The canonical SMILES for 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane is CCCC1COC(c2ccc(-c3cc(F)c(/C=C/C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane?

The InChIKey is QPTDYTLFAQASDH-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H22F8O3/c1-2-3-15-13-37-27(38-14-15)16-4-5-19(21(29)8-16)17-9-22(30)20(23(31)10-17)6-7-28(35,36)39-18-11-24(32)26(34)25(33)12-18/h4-12,15,27H,2-3,13-14H2,1H3/b7-6+.

What are the key properties of 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane?

2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane has a molecular weight of 558.47 g/mol, XLogP of 8.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 58077370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).