1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione

C36H28N2O6 — CID 174939260

About 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione

1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 174939260) has the molecular formula C36H28N2O6 and a molecular weight of 584.63 g/mol. Its IUPAC name is 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione
• PubChem CID: 174939260
• Molecular Formula: C36H28N2O6
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.19
• IUPAC Name: 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione
• SMILES: CCCC(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1
• InChI: InChI=1S/C36H28N2O6/c1-2-3-32(24-4-12-28(13-5-24)43-30-16-8-26(9-17-30)37-33(39)20-21-34(37)40)25-6-14-29(15-7-25)44-31-18-10-27(11-19-31)38-35(41)22-23-36(38)42/h4-23,32H,2-3H2,1H3
• InChIKey: IWMHQMSZIVAMIY-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione (CID 174939260) is 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione is CCCC(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1.

What is the InChIKey of 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione?

The InChIKey is IWMHQMSZIVAMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O6/c1-2-3-32(24-4-12-28(13-5-24)43-30-16-8-26(9-17-30)37-33(39)20-21-34(37)40)25-6-14-29(15-7-25)44-31-18-10-27(11-19-31)38-35(41)22-23-36(38)42/h4-23,32H,2-3H2,1H3.

What are the key properties of 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione?

1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 584.63 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 174939260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).