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

C42H41ClN4O6 — CID 150940535

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

N'-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide (PubChem CID 150940535) has the molecular formula C42H41ClN4O6 and a molecular weight of 733.27 g/mol. Its IUPAC name is N'-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide.

Molecular Properties

• Compound Name: N'-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide
• PubChem CID: 150940535
• Molecular Formula: C42H41ClN4O6
• Molecular Weight: 733.27 g/mol
• Exact Mass: 732.27
• IUPAC Name: N'-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide
• SMILES: CN(CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1)C(=O)CCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C42H41ClN4O6/c1-46(39(50)22-21-37(48)44-35-14-8-13-33-34(35)27-47(42(33)52)36-19-20-38(49)45-41(36)51)25-26-53-31-17-15-30(16-18-31)40(29-11-6-3-7-12-29)32(23-24-43)28-9-4-2-5-10-28/h2-18,36H,19-27H2,1H3,(H,44,48)(H,45,49,51)/b40-32-
• InChIKey: LHYIFILDFDTAKV-KCFYYHDHSA-N
• XLogP: 6.29
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.27
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N'-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide (CID 150940535) is N'-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide.

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

The canonical SMILES for N'-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide is CN(CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1)C(=O)CCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

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

The InChIKey is LHYIFILDFDTAKV-KCFYYHDHSA-N. The full InChI is InChI=1S/C42H41ClN4O6/c1-46(39(50)22-21-37(48)44-35-14-8-13-33-34(35)27-47(42(33)52)36-19-20-38(49)45-41(36)51)25-26-53-31-17-15-30(16-18-31)40(29-11-6-3-7-12-29)32(23-24-43)28-9-4-2-5-10-28/h2-18,36H,19-27H2,1H3,(H,44,48)(H,45,49,51)/b40-32-.

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

N'-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide has a molecular weight of 733.27 g/mol, XLogP of 6.29, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N'-methylbutanediamide is sourced from PubChem (CID 150940535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).