4-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide

C41H40ClN3O6S — CID 156631390

About 4-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide

4-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide (PubChem CID 156631390) has the molecular formula C41H40ClN3O6S and a molecular weight of 738.31 g/mol. Its IUPAC name is 4-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: 4-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide
• PubChem CID: 156631390
• Molecular Formula: C41H40ClN3O6S
• Molecular Weight: 738.31 g/mol
• Exact Mass: 737.23
• IUPAC Name: 4-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide
• SMILES: NC(=O)CCCSc1cccc2c1CN(C1CCC(=O)N(CCOc3ccc(/C(=C(\CCCl)c4ccccc4)c4ccc(O)cc4)cc3)C1=O)C2=O
• InChI: InChI=1S/C41H40ClN3O6S/c42-22-21-32(27-6-2-1-3-7-27)39(28-11-15-30(46)16-12-28)29-13-17-31(18-14-29)51-24-23-44-38(48)20-19-35(41(44)50)45-26-34-33(40(45)49)8-4-9-36(34)52-25-5-10-37(43)47/h1-4,6-9,11-18,35,46H,5,10,19-26H2,(H2,43,47)/b39-32+
• InChIKey: VUVBZZMKEYUZDC-LETMKSKHSA-N
• XLogP: 6.89
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.31
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide?

The IUPAC name of 4-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide (CID 156631390) is 4-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide.

What is the SMILES notation for 4-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide?

The canonical SMILES for 4-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide is NC(=O)CCCSc1cccc2c1CN(C1CCC(=O)N(CCOc3ccc(/C(=C(\CCCl)c4ccccc4)c4ccc(O)cc4)cc3)C1=O)C2=O.

What is the InChIKey of 4-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide?

The InChIKey is VUVBZZMKEYUZDC-LETMKSKHSA-N. The full InChI is InChI=1S/C41H40ClN3O6S/c42-22-21-32(27-6-2-1-3-7-27)39(28-11-15-30(46)16-12-28)29-13-17-31(18-14-29)51-24-23-44-38(48)20-19-35(41(44)50)45-26-34-33(40(45)49)8-4-9-36(34)52-25-5-10-37(43)47/h1-4,6-9,11-18,35,46H,5,10,19-26H2,(H2,43,47)/b39-32+.

What are the key properties of 4-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide?

4-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide has a molecular weight of 738.31 g/mol, XLogP of 6.89, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide is sourced from PubChem (CID 156631390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).