5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

C34H14F12O6 — CID 44717331

About 5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 44717331) has the molecular formula C34H14F12O6 and a molecular weight of 746.46 g/mol. Its IUPAC name is 5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
• PubChem CID: 44717331
• Molecular Formula: C34H14F12O6
• Molecular Weight: 746.46 g/mol
• Exact Mass: 746.06
• IUPAC Name: 5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
• SMILES: O=C1OC(=O)c2cc(C(c3ccc(-c4ccc(C(c5ccc6c(c5)C(=O)OC6=O)(C(F)(F)F)C(F)(F)F)cc4)cc3)(C(F)(F)F)C(F)(F)F)ccc21
• InChI: InChI=1S/C34H14F12O6/c35-31(36,37)29(32(38,39)40,19-9-11-21-23(13-19)27(49)51-25(21)47)17-5-1-15(2-6-17)16-3-7-18(8-4-16)30(33(41,42)43,34(44,45)46)20-10-12-22-24(14-20)28(50)52-26(22)48/h1-14H
• InChIKey: PHNGPTTVBYKWRD-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.46
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?

The IUPAC name of 5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (CID 44717331) is 5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione.

What is the SMILES notation for 5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?

The canonical SMILES for 5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C(c3ccc(-c4ccc(C(c5ccc6c(c5)C(=O)OC6=O)(C(F)(F)F)C(F)(F)F)cc4)cc3)(C(F)(F)F)C(F)(F)F)ccc21.

What is the InChIKey of 5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?

The InChIKey is PHNGPTTVBYKWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14F12O6/c35-31(36,37)29(32(38,39)40,19-9-11-21-23(13-19)27(49)51-25(21)47)17-5-1-15(2-6-17)16-3-7-18(8-4-16)30(33(41,42)43,34(44,45)46)20-10-12-22-24(14-20)28(50)52-26(22)48/h1-14H.

What are the key properties of 5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?

5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 746.46 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 44717331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).