4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide

C45H46ClN5O6 — CID 152702716

About 4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide

4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide (PubChem CID 152702716) has the molecular formula C45H46ClN5O6 and a molecular weight of 788.35 g/mol. Its IUPAC name is 4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide
• PubChem CID: 152702716
• Molecular Formula: C45H46ClN5O6
• Molecular Weight: 788.35 g/mol
• Exact Mass: 787.31
• IUPAC Name: 4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide
• SMILES: O=C1CCC(N2Cc3c(NC(=O)CCC(=O)N4CCN(CCOc5ccc(/C(=C(/CCCl)c6ccccc6)c6ccccc6)cc5)CC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H46ClN5O6/c46-23-22-35(31-8-3-1-4-9-31)43(32-10-5-2-6-11-32)33-14-16-34(17-15-33)57-29-28-49-24-26-50(27-25-49)42(54)21-20-40(52)47-38-13-7-12-36-37(38)30-51(45(36)56)39-18-19-41(53)48-44(39)55/h1-17,39H,18-30H2,(H,47,52)(H,48,53,55)/b43-35-
• InChIKey: ZRXKMYDYKGOAKY-RVWHHWNLSA-N
• XLogP: 5.98
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.35
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide?

The IUPAC name of 4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide (CID 152702716) is 4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide.

What is the SMILES notation for 4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide?

The canonical SMILES for 4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide is O=C1CCC(N2Cc3c(NC(=O)CCC(=O)N4CCN(CCOc5ccc(/C(=C(/CCCl)c6ccccc6)c6ccccc6)cc5)CC4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide?

The InChIKey is ZRXKMYDYKGOAKY-RVWHHWNLSA-N. The full InChI is InChI=1S/C45H46ClN5O6/c46-23-22-35(31-8-3-1-4-9-31)43(32-10-5-2-6-11-32)33-14-16-34(17-15-33)57-29-28-49-24-26-50(27-25-49)42(54)21-20-40(52)47-38-13-7-12-36-37(38)30-51(45(36)56)39-18-19-41(53)48-44(39)55/h1-17,39H,18-30H2,(H,47,52)(H,48,53,55)/b43-35-.

What are the key properties of 4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide?

4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide has a molecular weight of 788.35 g/mol, XLogP of 5.98, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-oxobutanamide is sourced from PubChem (CID 152702716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).