2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione

C39H36N2O8 — CID 146566231

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione (PubChem CID 146566231) has the molecular formula C39H36N2O8 and a molecular weight of 660.72 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione
• PubChem CID: 146566231
• Molecular Formula: C39H36N2O8
• Molecular Weight: 660.72 g/mol
• Exact Mass: 660.25
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCOCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccccc1
• InChI: InChI=1S/C39H36N2O8/c1-2-31(25-6-4-3-5-7-25)36(26-8-12-28(42)13-9-26)27-10-14-29(15-11-27)48-22-20-47-21-23-49-30-16-17-32-33(24-30)39(46)41(38(32)45)34-18-19-35(43)40-37(34)44/h3-17,24,34,42H,2,18-23H2,1H3,(H,40,43,44)
• InChIKey: UGFFJLOWHXNVSP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione (CID 146566231) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione is CCC(=C(c1ccc(O)cc1)c1ccc(OCCOCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccccc1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione?

The InChIKey is UGFFJLOWHXNVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O8/c1-2-31(25-6-4-3-5-7-25)36(26-8-12-28(42)13-9-26)27-10-14-29(15-11-27)48-22-20-47-21-23-49-30-16-17-32-33(24-30)39(46)41(38(32)45)34-18-19-35(43)40-37(34)44/h3-17,24,34,42H,2,18-23H2,1H3,(H,40,43,44).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 660.72 g/mol, XLogP of 5.64, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 146566231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).