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

C28H14F6N2O6 — CID 141225813

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

1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]phenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 141225813) has the molecular formula C28H14F6N2O6 and a molecular weight of 588.42 g/mol. Its IUPAC name is 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]phenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]phenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
• PubChem CID: 141225813
• Molecular Formula: C28H14F6N2O6
• Molecular Weight: 588.42 g/mol
• Exact Mass: 588.08
• IUPAC Name: 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]phenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
• SMILES: O=C1C=CC(=O)N1c1ccc(Oc2ccccc2Oc2ccc(N3C(=O)C=CC3=O)c(C(F)(F)F)c2)cc1C(F)(F)F
• InChI: InChI=1S/C28H14F6N2O6/c29-27(30,31)17-13-15(5-7-19(17)35-23(37)9-10-24(35)38)41-21-3-1-2-4-22(21)42-16-6-8-20(18(14-16)28(32,33)34)36-25(39)11-12-26(36)40/h1-14H
• InChIKey: FIEXCMREMHYNAC-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.42
LogP ≤ 5	6.17
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-[2-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]phenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]phenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 141225813) is 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]phenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

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

The canonical SMILES for 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]phenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(Oc2ccccc2Oc2ccc(N3C(=O)C=CC3=O)c(C(F)(F)F)c2)cc1C(F)(F)F.

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

The InChIKey is FIEXCMREMHYNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F6N2O6/c29-27(30,31)17-13-15(5-7-19(17)35-23(37)9-10-24(35)38)41-21-3-1-2-4-22(21)42-16-6-8-20(18(14-16)28(32,33)34)36-25(39)11-12-26(36)40/h1-14H.

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

1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]phenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 588.42 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]phenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 141225813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).