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

C45H49N3O10 — CID 175813266

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

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 175813266) has the molecular formula C45H49N3O10 and a molecular weight of 791.90 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethylamino]isoindole-1,3-dione
• PubChem CID: 175813266
• Molecular Formula: C45H49N3O10
• Molecular Weight: 791.90 g/mol
• Exact Mass: 791.34
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethylamino]isoindole-1,3-dione
• SMILES: CCOCCOCCOCC(OCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)Oc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C45H49N3O10/c1-3-35(30-9-6-5-7-10-30)41(31-13-17-33(49)18-14-31)32-15-19-34(20-16-32)58-40(29-56-28-27-55-26-25-54-4-2)57-24-23-46-37-12-8-11-36-42(37)45(53)48(44(36)52)38-21-22-39(50)47-43(38)51/h5-20,38,40,46,49H,3-4,21-29H2,1-2H3,(H,47,50,51)/b41-35-
• InChIKey: LNKFFDMNODDKRV-LCNSVZBRSA-N
• XLogP: 6.07
• TPSA: 161.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.90
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 175813266) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethylamino]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethylamino]isoindole-1,3-dione is CCOCCOCCOCC(OCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)Oc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1.

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

The InChIKey is LNKFFDMNODDKRV-LCNSVZBRSA-N. The full InChI is InChI=1S/C45H49N3O10/c1-3-35(30-9-6-5-7-10-30)41(31-13-17-33(49)18-14-31)32-15-19-34(20-16-32)58-40(29-56-28-27-55-26-25-54-4-2)57-24-23-46-37-12-8-11-36-42(37)45(53)48(44(36)52)38-21-22-39(50)47-43(38)51/h5-20,38,40,46,49H,3-4,21-29H2,1-2H3,(H,47,50,51)/b41-35-.

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

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 791.90 g/mol, XLogP of 6.07, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 175813266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).