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

C34H22F6N2O4 — CID 20727116

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

5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 20727116) has the molecular formula C34H22F6N2O4 and a molecular weight of 636.55 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylphenyl)methyl]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-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
• PubChem CID: 20727116
• Molecular Formula: C34H22F6N2O4
• Molecular Weight: 636.55 g/mol
• Exact Mass: 636.15
• IUPAC Name: 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
• SMILES: Cc1ccc(Cc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1
• InChI: InChI=1S/C34H22F6N2O4/c1-18-3-5-19(6-4-18)15-20-7-11-23(12-8-20)42-30(45)25-14-10-22(17-27(25)31(42)46)32(33(35,36)37,34(38,39)40)21-9-13-24-26(16-21)29(44)41(2)28(24)43/h3-14,16-17H,15H2,1-2H3
• InChIKey: OPEMBZJQRGXJKG-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.55
LogP ≤ 5	7.02
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 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylphenyl)methyl]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-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 20727116) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylphenyl)methyl]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-[4-[(4-methylphenyl)methyl]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-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(Cc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1.

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

The InChIKey is OPEMBZJQRGXJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F6N2O4/c1-18-3-5-19(6-4-18)15-20-7-11-23(12-8-20)42-30(45)25-14-10-22(17-27(25)31(42)46)32(33(35,36)37,34(38,39)40)21-9-13-24-26(16-21)29(44)41(2)28(24)43/h3-14,16-17H,15H2,1-2H3.

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

5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 636.55 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 20727116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).