5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

C33H20F6N2O5 — CID 20667350

About 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 20667350) has the molecular formula C33H20F6N2O5 and a molecular weight of 638.52 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
• PubChem CID: 20667350
• Molecular Formula: C33H20F6N2O5
• Molecular Weight: 638.52 g/mol
• Exact Mass: 638.13
• IUPAC Name: 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
• SMILES: Cc1ccc(Oc2cccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc1
• InChI: InChI=1S/C33H20F6N2O5/c1-17-6-10-21(11-7-17)46-22-5-3-4-20(16-22)41-29(44)24-13-9-19(15-26(24)30(41)45)31(32(34,35)36,33(37,38)39)18-8-12-23-25(14-18)28(43)40(2)27(23)42/h3-16H,1-2H3
• InChIKey: DUNUTDDPKXBGKW-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.52
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 20667350) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(Oc2cccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc1.

What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

The InChIKey is DUNUTDDPKXBGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F6N2O5/c1-17-6-10-21(11-7-17)46-22-5-3-4-20(16-22)41-29(44)24-13-9-19(15-26(24)30(41)45)31(32(34,35)36,33(37,38)39)18-8-12-23-25(14-18)28(43)40(2)27(23)42/h3-16H,1-2H3.

What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?

5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 638.52 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 20667350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).