5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;ethane

C43H37F3N2O5 — CID 90710701

About 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;ethane

5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;ethane (PubChem CID 90710701) has the molecular formula C43H37F3N2O5 and a molecular weight of 718.77 g/mol. Its IUPAC name is 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;ethane.

Molecular Properties

• Compound Name: 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;ethane
• PubChem CID: 90710701
• Molecular Formula: C43H37F3N2O5
• Molecular Weight: 718.77 g/mol
• Exact Mass: 718.27
• IUPAC Name: 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;ethane
• SMILES: CC.Cc1ccc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c(OCC(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C41H31F3N2O5.C2H6/c1-24-14-19-34(35(20-24)51-23-33(25-10-6-4-7-11-25)26-12-8-5-9-13-26)46-38(49)30-18-16-28(22-32(30)39(46)50)40(2,41(42,43)44)27-15-17-29-31(21-27)37(48)45(3)36(29)47;1-2/h4-22,33H,23H2,1-3H3;1-2H3
• InChIKey: JLEIZDXCTBOKQU-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.77
LogP ≤ 5	9.13
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-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;ethane?

The IUPAC name of 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;ethane (CID 90710701) is 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;ethane.

What is the SMILES notation for 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;ethane?

The canonical SMILES for 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;ethane is CC.Cc1ccc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c(OCC(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;ethane?

The InChIKey is JLEIZDXCTBOKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31F3N2O5.C2H6/c1-24-14-19-34(35(20-24)51-23-33(25-10-6-4-7-11-25)26-12-8-5-9-13-26)46-38(49)30-18-16-28(22-32(30)39(46)50)40(2,41(42,43)44)27-15-17-29-31(21-27)37(48)45(3)36(29)47;1-2/h4-22,33H,23H2,1-3H3;1-2H3.

What are the key properties of 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;ethane?

5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;ethane has a molecular weight of 718.77 g/mol, XLogP of 9.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;ethane is sourced from PubChem (CID 90710701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).