5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione

C37H20F6N2O6 — CID 157247082

About 5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione

5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione (PubChem CID 157247082) has the molecular formula C37H20F6N2O6 and a molecular weight of 702.56 g/mol. Its IUPAC name is 5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione
• PubChem CID: 157247082
• Molecular Formula: C37H20F6N2O6
• Molecular Weight: 702.56 g/mol
• Exact Mass: 702.12
• IUPAC Name: 5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione
• SMILES: C#CCOc1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(OCC#C)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1
• InChI: InChI=1S/C37H20F6N2O6/c1-3-17-50-25-11-7-23(8-12-25)44-31(46)27-15-5-21(19-29(27)33(44)48)35(36(38,39)40,37(41,42)43)22-6-16-28-30(20-22)34(49)45(32(28)47)24-9-13-26(14-10-24)51-18-4-2/h1-2,5-16,19-20H,17-18H2
• InChIKey: IKZLSFAMRYLWGL-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.56
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione?

The IUPAC name of 5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione (CID 157247082) is 5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione?

The canonical SMILES for 5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione is C#CCOc1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(OCC#C)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1.

What is the InChIKey of 5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione?

The InChIKey is IKZLSFAMRYLWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F6N2O6/c1-3-17-50-25-11-7-23(8-12-25)44-31(46)27-15-5-21(19-29(27)33(44)48)35(36(38,39)40,37(41,42)43)22-6-16-28-30(20-22)34(49)45(32(28)47)24-9-13-26(14-10-24)51-18-4-2/h1-2,5-16,19-20H,17-18H2.

What are the key properties of 5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione?

5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione has a molecular weight of 702.56 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione is sourced from PubChem (CID 157247082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).