5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;[4-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-4-(2-methylprop-2-enoyloxy)phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenyl] 2-methylprop-2-enoate

C79H58F12N4O12 — CID 161121519

About 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;[4-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-4-(2-methylprop-2-enoyloxy)phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenyl] 2-methylprop-2-enoate

5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;[4-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-4-(2-methylprop-2-enoyloxy)phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenyl] 2-methylprop-2-enoate (PubChem CID 161121519) has the molecular formula C79H58F12N4O12 and a molecular weight of 1483.32 g/mol. Its IUPAC name is 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;[4-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-4-(2-methylprop-2-enoyloxy)phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;[4-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-4-(2-methylprop-2-enoyloxy)phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenyl] 2-methylprop-2-enoate
• PubChem CID: 161121519
• Molecular Formula: C79H58F12N4O12
• Molecular Weight: 1483.32 g/mol
• Exact Mass: 1482.39
• IUPAC Name: 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;[4-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-4-(2-methylprop-2-enoyloxy)phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(C(C)(c2ccc(OC(=O)C(=C)C)c(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)c2)C(F)(F)F)cc1C.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2C(F)(F)F)c(C)c1
• InChI: InChI=1S/C44H34F6N2O8.C35H24F6N2O4/c1-21(2)39(57)59-33-15-11-24(17-23(33)5)41(6,43(45,46)47)27-12-16-34(60-40(58)22(3)4)32(20-27)52-37(55)29-14-10-26(19-31(29)38(52)56)42(7,44(48,49)50)25-9-13-28-30(18-25)36(54)51(8)35(28)53;1-17-5-9-22(18(2)13-17)23-12-8-21(16-28(23)34(36,37)38)43-31(46)25-11-7-20(15-27(25)32(43)47)33(3,35(39,40)41)19-6-10-24-26(14-19)30(45)42(4)29(24)44/h9-20H,1,3H2,2,4-8H3;5-16H,1-4H3
• InChIKey: UKZYWGJYEUSBHD-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 202.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.32
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;[4-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-4-(2-methylprop-2-enoyloxy)phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenyl] 2-methylprop-2-enoate?

The IUPAC name of 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;[4-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-4-(2-methylprop-2-enoyloxy)phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenyl] 2-methylprop-2-enoate (CID 161121519) is 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;[4-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-4-(2-methylprop-2-enoyloxy)phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenyl] 2-methylprop-2-enoate.

What is the SMILES notation for 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;[4-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-4-(2-methylprop-2-enoyloxy)phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenyl] 2-methylprop-2-enoate?

The canonical SMILES for 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;[4-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-4-(2-methylprop-2-enoyloxy)phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C(C)(c2ccc(OC(=O)C(=C)C)c(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)c2)C(F)(F)F)cc1C.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2C(F)(F)F)c(C)c1.

What is the InChIKey of 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;[4-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-4-(2-methylprop-2-enoyloxy)phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenyl] 2-methylprop-2-enoate?

The InChIKey is UKZYWGJYEUSBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F6N2O8.C35H24F6N2O4/c1-21(2)39(57)59-33-15-11-24(17-23(33)5)41(6,43(45,46)47)27-12-16-34(60-40(58)22(3)4)32(20-27)52-37(55)29-14-10-26(19-31(29)38(52)56)42(7,44(48,49)50)25-9-13-28-30(18-25)36(54)51(8)35(28)53;1-17-5-9-22(18(2)13-17)23-12-8-21(16-28(23)34(36,37)38)43-31(46)25-11-7-20(15-27(25)32(43)47)33(3,35(39,40)41)19-6-10-24-26(14-19)30(45)42(4)29(24)44/h9-20H,1,3H2,2,4-8H3;5-16H,1-4H3.

What are the key properties of 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;[4-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-4-(2-methylprop-2-enoyloxy)phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenyl] 2-methylprop-2-enoate?

5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;[4-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-4-(2-methylprop-2-enoyloxy)phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenyl] 2-methylprop-2-enoate has a molecular weight of 1483.32 g/mol, XLogP of 16.60, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;[4-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-4-(2-methylprop-2-enoyloxy)phenyl]-1,1,1-trifluoropropan-2-yl]-2-methylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 161121519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).