5-[2-[2-diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione

C37H24F3N2O6P — CID 20750500

About 5-[2-[2-diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione

5-[2-[2-diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione (PubChem CID 20750500) has the molecular formula C37H24F3N2O6P and a molecular weight of 680.58 g/mol. Its IUPAC name is 5-[2-[2-diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[2-diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
• PubChem CID: 20750500
• Molecular Formula: C37H24F3N2O6P
• Molecular Weight: 680.58 g/mol
• Exact Mass: 680.13
• IUPAC Name: 5-[2-[2-diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
• SMILES: Cc1cc(C(F)(F)F)cc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)c1P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H24F3N2O6P/c1-21-17-22(37(38,39)40)18-31(32(21)49(47,25-9-5-3-6-10-25)26-11-7-4-8-12-26)42-35(45)28-16-14-24(20-30(28)36(42)46)48-23-13-15-27-29(19-23)34(44)41(2)33(27)43/h3-20H,1-2H3
• InChIKey: MZKUOWLKJKDAIY-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.58
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[2-[2-diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione (CID 20750500) is 5-[2-[2-diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[2-[2-diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[2-[2-diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione is Cc1cc(C(F)(F)F)cc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)c1P(=O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 5-[2-[2-diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?

The InChIKey is MZKUOWLKJKDAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F3N2O6P/c1-21-17-22(37(38,39)40)18-31(32(21)49(47,25-9-5-3-6-10-25)26-11-7-4-8-12-26)42-35(45)28-16-14-24(20-30(28)36(42)46)48-23-13-15-27-29(19-23)34(44)41(2)33(27)43/h3-20H,1-2H3.

What are the key properties of 5-[2-[2-diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?

5-[2-[2-diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione has a molecular weight of 680.58 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-diphenylphosphoryl-3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione is sourced from PubChem (CID 20750500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).