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

C44H44F2N4O6 — CID 146566303

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

5-[4-[4,4-difluoro-5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 146566303) has the molecular formula C44H44F2N4O6 and a molecular weight of 762.85 g/mol. Its IUPAC name is 5-[4-[4,4-difluoro-5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[4,4-difluoro-5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 146566303
• Molecular Formula: C44H44F2N4O6
• Molecular Weight: 762.85 g/mol
• Exact Mass: 762.32
• IUPAC Name: 5-[4-[4,4-difluoro-5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC(F)(F)CCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C44H44F2N4O6/c1-2-35(29-7-4-3-5-8-29)40(30-9-14-33(51)15-10-30)31-11-16-34(17-12-31)56-28-44(45,46)21-6-22-48-23-25-49(26-24-48)32-13-18-36-37(27-32)43(55)50(42(36)54)38-19-20-39(52)47-41(38)53/h3-5,7-18,27,38,51H,2,6,19-26,28H2,1H3,(H,47,52,53)/b40-35-
• InChIKey: LJYAJFKGBKXOCC-IHFXRMRWSA-N
• XLogP: 6.78
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.85
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4,4-difluoro-5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 146566303) is 5-[4-[4,4-difluoro-5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[4,4-difluoro-5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC(F)(F)CCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1.

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

The InChIKey is LJYAJFKGBKXOCC-IHFXRMRWSA-N. The full InChI is InChI=1S/C44H44F2N4O6/c1-2-35(29-7-4-3-5-8-29)40(30-9-14-33(51)15-10-30)31-11-16-34(17-12-31)56-28-44(45,46)21-6-22-48-23-25-49(26-24-48)32-13-18-36-37(27-32)43(55)50(42(36)54)38-19-20-39(52)47-41(38)53/h3-5,7-18,27,38,51H,2,6,19-26,28H2,1H3,(H,47,52,53)/b40-35-.

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

5-[4-[4,4-difluoro-5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 762.85 g/mol, XLogP of 6.78, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4,4-difluoro-5-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 146566303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).