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

C31H15F6NO7 — CID 162565507

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

5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]isoindole-1,3-dione (PubChem CID 162565507) has the molecular formula C31H15F6NO7 and a molecular weight of 627.45 g/mol. Its IUPAC name is 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]isoindole-1,3-dione
• PubChem CID: 162565507
• Molecular Formula: C31H15F6NO7
• Molecular Weight: 627.45 g/mol
• Exact Mass: 627.08
• IUPAC Name: 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]isoindole-1,3-dione
• SMILES: O=C1NC(=O)c2cc(Oc3ccc(C(c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc21
• InChI: InChI=1S/C31H15F6NO7/c32-30(33,34)29(31(35,36)37,15-1-5-17(6-2-15)43-19-9-11-21-23(13-19)26(40)38-25(21)39)16-3-7-18(8-4-16)44-20-10-12-22-24(14-20)28(42)45-27(22)41/h1-14H,(H,38,39,40)
• InChIKey: KWIZNUDDOSGASJ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.45
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]isoindole-1,3-dione (CID 162565507) is 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]isoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]isoindole-1,3-dione is O=C1NC(=O)c2cc(Oc3ccc(C(c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc21.

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

The InChIKey is KWIZNUDDOSGASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H15F6NO7/c32-30(33,34)29(31(35,36)37,15-1-5-17(6-2-15)43-19-9-11-21-23(13-19)26(40)38-25(21)39)16-3-7-18(8-4-16)44-20-10-12-22-24(14-20)28(42)45-27(22)41/h1-14H,(H,38,39,40).

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

5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 627.45 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 162565507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).