5-[2-[2-(3-ethenylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione

C46H28F6N2O6 — CID 59937274

About 5-[2-[2-(3-ethenylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione

5-[2-[2-(3-ethenylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione (PubChem CID 59937274) has the molecular formula C46H28F6N2O6 and a molecular weight of 818.73 g/mol. Its IUPAC name is 5-[2-[2-(3-ethenylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[2-(3-ethenylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione
• PubChem CID: 59937274
• Molecular Formula: C46H28F6N2O6
• Molecular Weight: 818.73 g/mol
• Exact Mass: 818.19
• IUPAC Name: 5-[2-[2-(3-ethenylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione
• SMILES: C=Cc1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4cccc(Oc6cccc(Oc7cccc(C)c7)c6)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
• InChI: InChI=1S/C46H28F6N2O6/c1-3-27-9-5-10-30(21-27)53-40(55)36-18-16-28(22-38(36)42(53)57)44(45(47,48)49,46(50,51)52)29-17-19-37-39(23-29)43(58)54(41(37)56)31-11-6-13-33(24-31)60-35-15-7-14-34(25-35)59-32-12-4-8-26(2)20-32/h3-25H,1H2,2H3
• InChIKey: NCTUAXMHCKEEPQ-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.73
LogP ≤ 5	11.23
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-[2-[2-(3-ethenylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione?

The IUPAC name of 5-[2-[2-(3-ethenylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione (CID 59937274) is 5-[2-[2-(3-ethenylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[2-(3-ethenylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione?

The canonical SMILES for 5-[2-[2-(3-ethenylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione is C=Cc1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4cccc(Oc6cccc(Oc7cccc(C)c7)c6)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.

What is the InChIKey of 5-[2-[2-(3-ethenylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione?

The InChIKey is NCTUAXMHCKEEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28F6N2O6/c1-3-27-9-5-10-30(21-27)53-40(55)36-18-16-28(22-38(36)42(53)57)44(45(47,48)49,46(50,51)52)29-17-19-37-39(23-29)43(58)54(41(37)56)31-11-6-13-33(24-31)60-35-15-7-14-34(25-35)59-32-12-4-8-26(2)20-32/h3-25H,1H2,2H3.

What are the key properties of 5-[2-[2-(3-ethenylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione?

5-[2-[2-(3-ethenylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione has a molecular weight of 818.73 g/mol, XLogP of 11.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(3-ethenylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 59937274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).