About 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione
1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 69052186) has the molecular formula C44H28N2O9
and a molecular weight of 728.71 g/mol. Its IUPAC name is 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione.
Molecular Properties
| Compound Name | 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione |
|---|
| PubChem CID | 69052186 |
|---|
| Molecular Formula | C44H28N2O9 |
|---|
| Molecular Weight | 728.71 g/mol |
|---|
| Exact Mass | 728.18 |
|---|
| IUPAC Name | 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione |
|---|
| SMILES | O=C1C=CC(=O)N1c1cccc(Oc2cccc(Oc3cccc(Oc4cccc(Oc5cccc(Oc6cccc(N7C(=O)C=CC7=O)c6)c5)c4)c3)c2)c1 |
|---|
| InChI | InChI=1S/C44H28N2O9/c47-41-19-20-42(48)45(41)29-7-1-9-31(23-29)51-33-11-3-13-35(25-33)53-37-15-5-17-39(27-37)55-40-18-6-16-38(28-40)54-36-14-4-12-34(26-36)52-32-10-2-8-30(24-32)46-43(49)21-22-44(46)50/h1-28H |
|---|
| InChIKey | JOQPSOXWNPWQEG-UHFFFAOYSA-N |
|---|
| XLogP | 9.51 |
|---|
| TPSA | 120.91 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 55 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 728.71 |
| LogP ≤ 5 | 9.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Analyze 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione (CID 69052186) is 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1cccc(Oc2cccc(Oc3cccc(Oc4cccc(Oc5cccc(Oc6cccc(N7C(=O)C=CC7=O)c6)c5)c4)c3)c2)c1.
What is the InChIKey of 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione?
The InChIKey is JOQPSOXWNPWQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2O9/c47-41-19-20-42(48)45(41)29-7-1-9-31(23-29)51-33-11-3-13-35(25-33)53-37-15-5-17-39(27-37)55-40-18-6-16-38(28-40)54-36-14-4-12-34(26-36)52-32-10-2-8-30(24-32)46-43(49)21-22-44(46)50/h1-28H.
What are the key properties of 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione?
1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 728.71 g/mol, XLogP of 9.51, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 69052186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).