2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

C38H23F6NO4 — CID 20806758

About 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 20806758) has the molecular formula C38H23F6NO4 and a molecular weight of 671.59 g/mol. Its IUPAC name is 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
• PubChem CID: 20806758
• Molecular Formula: C38H23F6NO4
• Molecular Weight: 671.59 g/mol
• Exact Mass: 671.15
• IUPAC Name: 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
• SMILES: COc1ccc(C(c2ccc(Oc3ccc(N4C(=O)c5ccc(C#Cc6ccccc6)cc5C4=O)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C38H23F6NO4/c1-48-29-16-10-26(11-17-29)36(37(39,40)41,38(42,43)44)27-12-18-30(19-13-27)49-31-20-14-28(15-21-31)45-34(46)32-22-9-25(23-33(32)35(45)47)8-7-24-5-3-2-4-6-24/h2-6,9-23H,1H3
• InChIKey: USBQFYARDGGYQX-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.59
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

The IUPAC name of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (CID 20806758) is 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

The canonical SMILES for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is COc1ccc(C(c2ccc(Oc3ccc(N4C(=O)c5ccc(C#Cc6ccccc6)cc5C4=O)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

The InChIKey is USBQFYARDGGYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23F6NO4/c1-48-29-16-10-26(11-17-29)36(37(39,40)41,38(42,43)44)27-12-18-30(19-13-27)49-31-20-14-28(15-21-31)45-34(46)32-22-9-25(23-33(32)35(45)47)8-7-24-5-3-2-4-6-24/h2-6,9-23H,1H3.

What are the key properties of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 671.59 g/mol, XLogP of 9.10, 6 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-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 20806758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).