2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane

C31H26F10O3 — CID 123933540

About 2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane

2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane (PubChem CID 123933540) has the molecular formula C31H26F10O3 and a molecular weight of 636.53 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane
• PubChem CID: 123933540
• Molecular Formula: C31H26F10O3
• Molecular Weight: 636.53 g/mol
• Exact Mass: 636.17
• IUPAC Name: 2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane
• SMILES: CC=CCCC1COC(c2ccc(-c3cc(F)c(CCc4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C31H26F10O3/c1-2-3-4-5-18-15-42-29(43-16-18)19-7-9-21(23(32)12-19)20-13-24(33)22(25(34)14-20)8-6-17-10-26(35)28(27(36)11-17)30(37,38)44-31(39,40)41/h2-3,7,9-14,18,29H,4-6,8,15-16H2,1H3
• InChIKey: LJQUJIVIIOIIEZ-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.53
LogP ≤ 5	9.44
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-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane (CID 123933540) is 2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane?

The canonical SMILES for 2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane is CC=CCCC1COC(c2ccc(-c3cc(F)c(CCc4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane?

The InChIKey is LJQUJIVIIOIIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F10O3/c1-2-3-4-5-18-15-42-29(43-16-18)19-7-9-21(23(32)12-19)20-13-24(33)22(25(34)14-20)8-6-17-10-26(35)28(27(36)11-17)30(37,38)44-31(39,40)41/h2-3,7,9-14,18,29H,4-6,8,15-16H2,1H3.

What are the key properties of 2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane?

2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane has a molecular weight of 636.53 g/mol, XLogP of 9.44, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane is sourced from PubChem (CID 123933540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).