2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane

C28H26F6O3 — CID 130191393

About 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane

2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 130191393) has the molecular formula C28H26F6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
• PubChem CID: 130191393
• Molecular Formula: C28H26F6O3
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.18
• IUPAC Name: 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
• SMILES: CCCCCC1COC(c2ccc(-c3cc(F)c(OCc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C28H26F6O3/c1-2-3-4-5-16-13-36-28(37-14-16)18-6-7-20(21(29)10-18)19-11-24(32)27(25(33)12-19)35-15-17-8-22(30)26(34)23(31)9-17/h6-12,16,28H,2-5,13-15H2,1H3
• InChIKey: POGPLZSZVXWQEO-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

The IUPAC name of 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (CID 130191393) is 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

The canonical SMILES for 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(-c3cc(F)c(OCc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

The InChIKey is POGPLZSZVXWQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6O3/c1-2-3-4-5-16-13-36-28(37-14-16)18-6-7-20(21(29)10-18)19-11-24(32)27(25(33)12-19)35-15-17-8-22(30)26(34)23(31)9-17/h6-12,16,28H,2-5,13-15H2,1H3.

What are the key properties of 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 524.50 g/mol, XLogP of 8.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 130191393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).