5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C31H37BrN4O8 — CID 135147055

About 5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 135147055) has the molecular formula C31H37BrN4O8 and a molecular weight of 673.56 g/mol. Its IUPAC name is 5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 135147055
• Molecular Formula: C31H37BrN4O8
• Molecular Weight: 673.56 g/mol
• Exact Mass: 672.18
• IUPAC Name: 5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCN(CCOCCOCCOCCOc5ccc(Br)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H37BrN4O8/c32-22-1-4-24(5-2-22)44-20-19-43-18-17-42-16-15-41-14-13-34-9-11-35(12-10-34)23-3-6-25-26(21-23)31(40)36(30(25)39)27-7-8-28(37)33-29(27)38/h1-6,21,27H,7-20H2,(H,33,37,38)
• InChIKey: QLYFPSCNHDBGBM-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 126.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.56
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 135147055) is 5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(CCOCCOCCOCCOc5ccc(Br)cc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is QLYFPSCNHDBGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrN4O8/c32-22-1-4-24(5-2-22)44-20-19-43-18-17-42-16-15-41-14-13-34-9-11-35(12-10-34)23-3-6-25-26(21-23)31(40)36(30(25)39)27-7-8-28(37)33-29(27)38/h1-6,21,27H,7-20H2,(H,33,37,38).

What are the key properties of 5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 673.56 g/mol, XLogP of 2.10, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 135147055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).