1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione

C36H28N2O6 — CID 19913173

About 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione

1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 19913173) has the molecular formula C36H28N2O6 and a molecular weight of 584.63 g/mol. Its IUPAC name is 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
• PubChem CID: 19913173
• Molecular Formula: C36H28N2O6
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.19
• IUPAC Name: 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
• SMILES: CCC(C)(c1ccc(Oc2cccc(N3C(=O)C=CC3=O)c2)cc1)c1ccc(Oc2cccc(N3C(=O)C=CC3=O)c2)cc1
• InChI: InChI=1S/C36H28N2O6/c1-3-36(2,24-10-14-28(15-11-24)43-30-8-4-6-26(22-30)37-32(39)18-19-33(37)40)25-12-16-29(17-13-25)44-31-9-5-7-27(23-31)38-34(41)20-21-35(38)42/h4-23H,3H2,1-2H3
• InChIKey: TZMMMLIFBVCSKD-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	6.85
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-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione (CID 19913173) is 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione is CCC(C)(c1ccc(Oc2cccc(N3C(=O)C=CC3=O)c2)cc1)c1ccc(Oc2cccc(N3C(=O)C=CC3=O)c2)cc1.

What is the InChIKey of 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?

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

What are the key properties of 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?

1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 584.63 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 19913173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).