2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione

C38H27F6NO4 — CID 20685052

About 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione

2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione (PubChem CID 20685052) has the molecular formula C38H27F6NO4 and a molecular weight of 675.63 g/mol. Its IUPAC name is 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione
• PubChem CID: 20685052
• Molecular Formula: C38H27F6NO4
• Molecular Weight: 675.63 g/mol
• Exact Mass: 675.18
• IUPAC Name: 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione
• SMILES: CC(C)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)c6ccccc6C5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C38H27F6NO4/c1-23(2)24-7-15-28(16-8-24)48-29-17-9-25(10-18-29)36(37(39,40)41,38(42,43)44)26-11-19-30(20-12-26)49-31-21-13-27(14-22-31)45-34(46)32-5-3-4-6-33(32)35(45)47/h3-23H,1-2H3
• InChIKey: UDFFWMZKLAMQHV-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.63
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione (CID 20685052) is 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione is CC(C)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)c6ccccc6C5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.

What is the InChIKey of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione?

The InChIKey is UDFFWMZKLAMQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27F6NO4/c1-23(2)24-7-15-28(16-8-24)48-29-17-9-25(10-18-29)36(37(39,40)41,38(42,43)44)26-11-19-30(20-12-26)49-31-21-13-27(14-22-31)45-34(46)32-5-3-4-6-33(32)35(45)47/h3-23H,1-2H3.

What are the key properties of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione?

2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione has a molecular weight of 675.63 g/mol, XLogP of 10.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 20685052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).