5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

C39H24F6N2O6 — CID 20663740

About 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 20663740) has the molecular formula C39H24F6N2O6 and a molecular weight of 730.62 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
• PubChem CID: 20663740
• Molecular Formula: C39H24F6N2O6
• Molecular Weight: 730.62 g/mol
• Exact Mass: 730.15
• IUPAC Name: 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
• SMILES: Cc1cccc(Oc2cccc(Oc3cccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c3)c2)c1
• InChI: InChI=1S/C39H24F6N2O6/c1-21-6-3-8-25(16-21)52-27-10-5-11-28(20-27)53-26-9-4-7-24(19-26)47-35(50)30-15-13-23(18-32(30)36(47)51)37(38(40,41)42,39(43,44)45)22-12-14-29-31(17-22)34(49)46(2)33(29)48/h3-20H,1-2H3
• InChIKey: HFLVEZDPCSJKBY-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.62
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 20663740) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is Cc1cccc(Oc2cccc(Oc3cccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c3)c2)c1.

What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

The InChIKey is HFLVEZDPCSJKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F6N2O6/c1-21-6-3-8-25(16-21)52-27-10-5-11-28(20-27)53-26-9-4-7-24(19-26)47-35(50)30-15-13-23(18-32(30)36(47)51)37(38(40,41)42,39(43,44)45)22-12-14-29-31(17-22)34(49)46(2)33(29)48/h3-20H,1-2H3.

What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 730.62 g/mol, XLogP of 9.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 20663740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).