tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione

C39H35FN4O10 — CID 158130854

About tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione

tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione (PubChem CID 158130854) has the molecular formula C39H35FN4O10 and a molecular weight of 738.73 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione
• PubChem CID: 158130854
• Molecular Formula: C39H35FN4O10
• Molecular Weight: 738.73 g/mol
• Exact Mass: 738.23
• IUPAC Name: tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione
• SMILES: CC(C)(C)OC(=O)c1ccc(CCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H26N2O6.C13H9FN2O4/c1-26(2,3)34-25(33)17-9-6-15(7-10-17)4-5-16-8-11-18-19(14-16)24(32)28(23(18)31)20-12-13-21(29)27-22(20)30;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h6-11,14,20H,4-5,12-13H2,1-3H3,(H,27,29,30);1-2,5,9H,3-4H2,(H,15,17,18)
• InChIKey: FSTHNVDZMHXILE-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 193.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.73
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione?

The IUPAC name of tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione (CID 158130854) is tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione.

What is the SMILES notation for tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione?

The canonical SMILES for tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione is CC(C)(C)OC(=O)c1ccc(CCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1.

What is the InChIKey of tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione?

The InChIKey is FSTHNVDZMHXILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6.C13H9FN2O4/c1-26(2,3)34-25(33)17-9-6-15(7-10-17)4-5-16-8-11-18-19(14-16)24(32)28(23(18)31)20-12-13-21(29)27-22(20)30;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h6-11,14,20H,4-5,12-13H2,1-3H3,(H,27,29,30);1-2,5,9H,3-4H2,(H,15,17,18).

What are the key properties of tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione?

tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione has a molecular weight of 738.73 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]benzoate;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione is sourced from PubChem (CID 158130854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).