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

C39H37N3O7 — CID 168872348

About 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 168872348) has the molecular formula C39H37N3O7 and a molecular weight of 659.74 g/mol. Its IUPAC name is 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 168872348
• Molecular Formula: C39H37N3O7
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.26
• IUPAC Name: 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C39H37N3O7/c1-3-31(25-5-11-28(43)12-6-25)36(26-7-13-29(44)14-8-26)27-9-15-30(16-10-27)49-21-20-41(2)23-24-4-17-32-33(22-24)39(48)42(38(32)47)34-18-19-35(45)40-37(34)46/h4-17,22,34,43-44H,3,18-21,23H2,1-2H3,(H,40,45,46)
• InChIKey: IISSQBIOYVBOLB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	5.38
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]-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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 168872348) is 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-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]-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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)Cc2ccc3c(c2)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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is IISSQBIOYVBOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O7/c1-3-31(25-5-11-28(43)12-6-25)36(26-7-13-29(44)14-8-26)27-9-15-30(16-10-27)49-21-20-41(2)23-24-4-17-32-33(22-24)39(48)42(38(32)47)34-18-19-35(45)40-37(34)46/h4-17,22,34,43-44H,3,18-21,23H2,1-2H3,(H,40,45,46).

What are the key properties of 5-[[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl-methylamino]methyl]-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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 659.74 g/mol, XLogP of 5.38, 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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 168872348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).