2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide

C45H50N4O8 — CID 163403439

About 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide

2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 163403439) has the molecular formula C45H50N4O8 and a molecular weight of 774.92 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 163403439
• Molecular Formula: C45H50N4O8
• Molecular Weight: 774.92 g/mol
• Exact Mass: 774.36
• IUPAC Name: 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNCCOCCOCCNC(=O)Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1)c1ccccc1
• InChI: InChI=1S/C45H50N4O8/c1-2-38(32-6-4-3-5-7-32)43(33-9-13-36(50)14-10-33)34-11-15-37(16-12-34)57-25-21-46-20-23-55-26-27-56-24-22-47-42(52)29-31-8-17-39-35(28-31)30-49(45(39)54)40-18-19-41(51)48-44(40)53/h3-17,28,40,46,50H,2,18-27,29-30H2,1H3,(H,47,52)(H,48,51,53)/b43-38-
• InChIKey: IGPFNWLKCMENAS-AVRJXOLHSA-N
• XLogP: 4.88
• TPSA: 155.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.92
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide (CID 163403439) is 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNCCOCCOCCNC(=O)Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1)c1ccccc1.

What is the InChIKey of 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is IGPFNWLKCMENAS-AVRJXOLHSA-N. The full InChI is InChI=1S/C45H50N4O8/c1-2-38(32-6-4-3-5-7-32)43(33-9-13-36(50)14-10-33)34-11-15-37(16-12-34)57-25-21-46-20-23-55-26-27-56-24-22-47-42(52)29-31-8-17-39-35(28-31)30-49(45(39)54)40-18-19-41(51)48-44(40)53/h3-17,28,40,46,50H,2,18-27,29-30H2,1H3,(H,47,52)(H,48,51,53)/b43-38-.

What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide?

2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 774.92 g/mol, XLogP of 4.88, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 163403439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).