methyl 2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;(4-methylphenyl) 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate

C75H40F18N4O12 — CID 91461561

About methyl 2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;(4-methylphenyl) 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate

methyl 2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;(4-methylphenyl) 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 91461561) has the molecular formula C75H40F18N4O12 and a molecular weight of 1531.12 g/mol. Its IUPAC name is methyl 2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;(4-methylphenyl) 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;(4-methylphenyl) 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 91461561
• Molecular Formula: C75H40F18N4O12
• Molecular Weight: 1531.12 g/mol
• Exact Mass: 1530.24
• IUPAC Name: methyl 2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;(4-methylphenyl) 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(-c3ccc(C)cc3C(F)(F)F)c(C(F)(F)F)c1)C2=O.Cc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(C)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)cc4C(F)(F)F)c(C(F)(F)F)c2)C3=O)cc1
• InChI: InChI=1S/C50H25F12N3O8.C25H15F6NO4/c1-22-3-10-28(11-4-22)73-45(72)23-5-12-32-34(17-23)43(70)64(41(32)68)26-8-15-29(37(20-26)47(51,52)53)30-16-9-27(21-38(30)48(54,55)56)65-42(69)33-14-7-25(19-36(33)44(65)71)46(49(57,58)59,50(60,61)62)24-6-13-31-35(18-24)40(67)63(2)39(31)66;1-12-3-6-15(19(9-12)24(26,27)28)16-8-5-14(11-20(16)25(29,30)31)32-21(33)17-7-4-13(23(35)36-2)10-18(17)22(32)34/h3-21H,1-2H3;3-11H,1-2H3
• InChIKey: OSIFZIJEBSAMDH-UHFFFAOYSA-N
• XLogP: 17.44
• TPSA: 202.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.12
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;(4-methylphenyl) 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of methyl 2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;(4-methylphenyl) 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 91461561) is methyl 2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;(4-methylphenyl) 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for methyl 2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;(4-methylphenyl) 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for methyl 2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;(4-methylphenyl) 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(-c3ccc(C)cc3C(F)(F)F)c(C(F)(F)F)c1)C2=O.Cc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(N5C(=O)c6ccc(C(c7ccc8c(c7)C(=O)N(C)C8=O)(C(F)(F)F)C(F)(F)F)cc6C5=O)cc4C(F)(F)F)c(C(F)(F)F)c2)C3=O)cc1.

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

The InChIKey is OSIFZIJEBSAMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H25F12N3O8.C25H15F6NO4/c1-22-3-10-28(11-4-22)73-45(72)23-5-12-32-34(17-23)43(70)64(41(32)68)26-8-15-29(37(20-26)47(51,52)53)30-16-9-27(21-38(30)48(54,55)56)65-42(69)33-14-7-25(19-36(33)44(65)71)46(49(57,58)59,50(60,61)62)24-6-13-31-35(18-24)40(67)63(2)39(31)66;1-12-3-6-15(19(9-12)24(26,27)28)16-8-5-14(11-20(16)25(29,30)31)32-21(33)17-7-4-13(23(35)36-2)10-18(17)22(32)34/h3-21H,1-2H3;3-11H,1-2H3.

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

methyl 2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;(4-methylphenyl) 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 1531.12 g/mol, XLogP of 17.44, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;(4-methylphenyl) 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 91461561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).