5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C39H36BrN3O7 — CID 168872247

About 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 168872247) has the molecular formula C39H36BrN3O7 and a molecular weight of 738.64 g/mol. Its IUPAC name is 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 168872247
• Molecular Formula: C39H36BrN3O7
• Molecular Weight: 738.64 g/mol
• Exact Mass: 737.17
• IUPAC Name: 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)Cc2ccc3c(c2Br)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C39H36BrN3O7/c1-3-30(23-4-11-27(44)12-5-23)34(24-6-13-28(45)14-7-24)25-8-15-29(16-9-25)50-21-20-42(2)22-26-10-17-31-35(36(26)40)39(49)43(38(31)48)32-18-19-33(46)41-37(32)47/h4-17,32,44-45H,3,18-22H2,1-2H3,(H,41,46,47)
• InChIKey: VVLDKBLEJZKUBI-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.64
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
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-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 168872247) is 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)Cc2ccc3c(c2Br)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccc(O)cc1.

What is the InChIKey of 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is VVLDKBLEJZKUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36BrN3O7/c1-3-30(23-4-11-27(44)12-5-23)34(24-6-13-28(45)14-7-24)25-8-15-29(16-9-25)50-21-20-42(2)22-26-10-17-31-35(36(26)40)39(49)43(38(31)48)32-18-19-33(46)41-37(32)47/h4-17,32,44-45H,3,18-22H2,1-2H3,(H,41,46,47).

What are the key properties of 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 738.64 g/mol, XLogP of 6.14, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 168872247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).