1-[4-[4-[2-[4-[4-(2,5-dioxocyclopent-3-en-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione

C36H27NO6 — CID 177130091

About 1-[4-[4-[2-[4-[4-(2,5-dioxocyclopent-3-en-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione

1-[4-[4-[2-[4-[4-(2,5-dioxocyclopent-3-en-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 177130091) has the molecular formula C36H27NO6 and a molecular weight of 569.61 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[4-(2,5-dioxocyclopent-3-en-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[4-[4-(2,5-dioxocyclopent-3-en-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
• PubChem CID: 177130091
• Molecular Formula: C36H27NO6
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.18
• IUPAC Name: 1-[4-[4-[2-[4-[4-(2,5-dioxocyclopent-3-en-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
• SMILES: CC(C)(c1ccc(Oc2ccc(C3C(=O)C=CC3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1
• InChI: InChI=1S/C36H27NO6/c1-36(2,24-5-13-28(14-6-24)42-27-11-3-23(4-12-27)35-31(38)19-20-32(35)39)25-7-15-29(16-8-25)43-30-17-9-26(10-18-30)37-33(40)21-22-34(37)41/h3-22,35H,1-2H3
• InChIKey: KTFNBDPUKFRLCU-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-[4-(2,5-dioxocyclopent-3-en-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[4-[2-[4-[4-(2,5-dioxocyclopent-3-en-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione (CID 177130091) is 1-[4-[4-[2-[4-[4-(2,5-dioxocyclopent-3-en-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione.

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

The canonical SMILES for 1-[4-[4-[2-[4-[4-(2,5-dioxocyclopent-3-en-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione is CC(C)(c1ccc(Oc2ccc(C3C(=O)C=CC3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1.

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

The InChIKey is KTFNBDPUKFRLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NO6/c1-36(2,24-5-13-28(14-6-24)42-27-11-3-23(4-12-27)35-31(38)19-20-32(35)39)25-7-15-29(16-8-25)43-30-17-9-26(10-18-30)37-33(40)21-22-34(37)41/h3-22,35H,1-2H3.

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

1-[4-[4-[2-[4-[4-(2,5-dioxocyclopent-3-en-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 569.61 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[4-[4-(2,5-dioxocyclopent-3-en-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 177130091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).