3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H44N4O7 — CID 146566530

About 3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146566530) has the molecular formula C43H44N4O7 and a molecular weight of 728.85 g/mol. Its IUPAC name is 3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146566530
• Molecular Formula: C43H44N4O7
• Molecular Weight: 728.85 g/mol
• Exact Mass: 728.32
• IUPAC Name: 3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCN(C(=O)COc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C43H44N4O7/c1-2-36(29-6-4-3-5-7-29)41(30-8-12-33(48)13-9-30)31-10-14-34(15-11-31)53-25-24-45-20-22-46(23-21-45)40(50)28-54-35-16-17-37-32(26-35)27-47(43(37)52)38-18-19-39(49)44-42(38)51/h3-17,26,38,48H,2,18-25,27-28H2,1H3,(H,44,49,51)/b41-36-
• InChIKey: CONVEZPESHGCKN-GYILVKINSA-N
• XLogP: 5.12
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.85
LogP ≤ 5	5.12
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 3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146566530) is 3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCN(C(=O)COc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1.

What is the InChIKey of 3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CONVEZPESHGCKN-GYILVKINSA-N. The full InChI is InChI=1S/C43H44N4O7/c1-2-36(29-6-4-3-5-7-29)41(30-8-12-33(48)13-9-30)31-10-14-34(15-11-31)53-25-24-45-20-22-46(23-21-45)40(50)28-54-35-16-17-37-32(26-35)27-47(43(37)52)38-18-19-39(49)44-42(38)51/h3-17,26,38,48H,2,18-25,27-28H2,1H3,(H,44,49,51)/b41-36-.

What are the key properties of 3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 728.85 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146566530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).