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

C35H20F6N2O6 — CID 90266287

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

1-[3-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 90266287) has the molecular formula C35H20F6N2O6 and a molecular weight of 678.54 g/mol. Its IUPAC name is 1-[3-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[3-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]pyrrole-2,5-dione
• PubChem CID: 90266287
• Molecular Formula: C35H20F6N2O6
• Molecular Weight: 678.54 g/mol
• Exact Mass: 678.12
• IUPAC Name: 1-[3-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]pyrrole-2,5-dione
• SMILES: O=C1C=CC(=O)N1c1cccc(Oc2ccccc2C(F)(F)C(F)(F)C(F)(F)c2ccccc2Oc2cccc(N3C(=O)C=CC3=O)c2)c1
• InChI: InChI=1S/C35H20F6N2O6/c36-33(37,25-11-1-3-13-27(25)48-23-9-5-7-21(19-23)42-29(44)15-16-30(42)45)35(40,41)34(38,39)26-12-2-4-14-28(26)49-24-10-6-8-22(20-24)43-31(46)17-18-32(43)47/h1-20H
• InChIKey: MKVHDYHYZQUFCT-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.54
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[3-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]pyrrole-2,5-dione (CID 90266287) is 1-[3-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]pyrrole-2,5-dione.

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

The canonical SMILES for 1-[3-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1cccc(Oc2ccccc2C(F)(F)C(F)(F)C(F)(F)c2ccccc2Oc2cccc(N3C(=O)C=CC3=O)c2)c1.

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

The InChIKey is MKVHDYHYZQUFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20F6N2O6/c36-33(37,25-11-1-3-13-27(25)48-23-9-5-7-21(19-23)42-29(44)15-16-30(42)45)35(40,41)34(38,39)26-12-2-4-14-28(26)49-24-10-6-8-22(20-24)43-31(46)17-18-32(43)47/h1-20H.

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

1-[3-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 678.54 g/mol, XLogP of 7.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 90266287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).