4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C47H50ClN5O6 — CID 175019212

About 4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175019212) has the molecular formula C47H50ClN5O6 and a molecular weight of 816.40 g/mol. Its IUPAC name is 4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175019212
• Molecular Formula: C47H50ClN5O6
• Molecular Weight: 816.40 g/mol
• Exact Mass: 815.34
• IUPAC Name: 4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(CCOc5ccc(C(=C(CCCl)c6ccccc6)c6ccccc6)cc5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C47H50ClN5O6/c48-25-24-37(33-11-4-1-5-12-33)43(34-13-6-2-7-14-34)35-18-20-36(21-19-35)59-32-31-51-27-29-52(30-28-51)42(55)17-8-3-9-26-49-39-16-10-15-38-44(39)47(58)53(46(38)57)40-22-23-41(54)50-45(40)56/h1-2,4-7,10-16,18-21,40,49H,3,8-9,17,22-32H2,(H,50,54,56)
• InChIKey: ICHZZJFNPDTHKB-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.40
LogP ≤ 5	6.87
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175019212) is 4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(CCOc5ccc(C(=C(CCCl)c6ccccc6)c6ccccc6)cc5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is ICHZZJFNPDTHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50ClN5O6/c48-25-24-37(33-11-4-1-5-12-33)43(34-13-6-2-7-14-34)35-18-20-36(21-19-35)59-32-31-51-27-29-52(30-28-51)42(55)17-8-3-9-26-49-39-16-10-15-38-44(39)47(58)53(46(38)57)40-22-23-41(54)50-45(40)56/h1-2,4-7,10-16,18-21,40,49H,3,8-9,17,22-32H2,(H,50,54,56).

What are the key properties of 4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 816.40 g/mol, XLogP of 6.87, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175019212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).