[5-[3-(2,2-dimethylpropanoyloxy)-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]phenyl]-2-methylphenyl] 2,2-dimethylpropanoate;[5-[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]-3-propanoyloxyphenyl]-2-methylphenyl] propanoate

C82H64F12N4O16 — CID 161033177

About [5-[3-(2,2-dimethylpropanoyloxy)-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]phenyl]-2-methylphenyl] 2,2-dimethylpropanoate;[5-[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]-3-propanoyloxyphenyl]-2-methylphenyl] propanoate

[5-[3-(2,2-dimethylpropanoyloxy)-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]phenyl]-2-methylphenyl] 2,2-dimethylpropanoate;[5-[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]-3-propanoyloxyphenyl]-2-methylphenyl] propanoate (PubChem CID 161033177) has the molecular formula C82H64F12N4O16 and a molecular weight of 1589.40 g/mol. Its IUPAC name is [5-[3-(2,2-dimethylpropanoyloxy)-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]phenyl]-2-methylphenyl] 2,2-dimethylpropanoate;[5-[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]-3-propanoyloxyphenyl]-2-methylphenyl] propanoate.

Molecular Properties

• Compound Name: [5-[3-(2,2-dimethylpropanoyloxy)-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]phenyl]-2-methylphenyl] 2,2-dimethylpropanoate;[5-[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]-3-propanoyloxyphenyl]-2-methylphenyl] propanoate
• PubChem CID: 161033177
• Molecular Formula: C82H64F12N4O16
• Molecular Weight: 1589.40 g/mol
• Exact Mass: 1588.41
• IUPAC Name: [5-[3-(2,2-dimethylpropanoyloxy)-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]phenyl]-2-methylphenyl] 2,2-dimethylpropanoate;[5-[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]-3-propanoyloxyphenyl]-2-methylphenyl] propanoate
• SMILES: CCC(=O)Oc1cc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(OC(=O)CC)c2)ccc1C.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(OC(=O)C(C)(C)C)c2)cc1OC(=O)C(C)(C)C
• InChI: InChI=1S/C43H36F6N2O8.C39H28F6N2O8/c1-21-9-10-22(17-31(21)58-37(56)39(2,3)4)23-11-16-30(32(18-23)59-38(57)40(5,6)7)51-35(54)27-15-13-25(20-29(27)36(51)55)41(42(44,45)46,43(47,48)49)24-12-14-26-28(19-24)34(53)50(8)33(26)52;1-5-31(48)54-29-15-20(8-7-19(29)3)21-9-14-28(30(16-21)55-32(49)6-2)47-35(52)25-13-11-23(18-27(25)36(47)53)37(38(40,41)42,39(43,44)45)22-10-12-24-26(17-22)34(51)46(4)33(24)50/h9-20H,1-8H3;7-18H,5-6H2,1-4H3
• InChIKey: TZWYHHIJNGFVCV-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 254.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1589.40
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 [5-[3-(2,2-dimethylpropanoyloxy)-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]phenyl]-2-methylphenyl] 2,2-dimethylpropanoate;[5-[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]-3-propanoyloxyphenyl]-2-methylphenyl] propanoate?

The IUPAC name of [5-[3-(2,2-dimethylpropanoyloxy)-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]phenyl]-2-methylphenyl] 2,2-dimethylpropanoate;[5-[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]-3-propanoyloxyphenyl]-2-methylphenyl] propanoate (CID 161033177) is [5-[3-(2,2-dimethylpropanoyloxy)-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]phenyl]-2-methylphenyl] 2,2-dimethylpropanoate;[5-[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]-3-propanoyloxyphenyl]-2-methylphenyl] propanoate.

What is the SMILES notation for [5-[3-(2,2-dimethylpropanoyloxy)-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]phenyl]-2-methylphenyl] 2,2-dimethylpropanoate;[5-[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]-3-propanoyloxyphenyl]-2-methylphenyl] propanoate?

The canonical SMILES for [5-[3-(2,2-dimethylpropanoyloxy)-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]phenyl]-2-methylphenyl] 2,2-dimethylpropanoate;[5-[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]-3-propanoyloxyphenyl]-2-methylphenyl] propanoate is CCC(=O)Oc1cc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(OC(=O)CC)c2)ccc1C.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(OC(=O)C(C)(C)C)c2)cc1OC(=O)C(C)(C)C.

What is the InChIKey of [5-[3-(2,2-dimethylpropanoyloxy)-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]phenyl]-2-methylphenyl] 2,2-dimethylpropanoate;[5-[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]-3-propanoyloxyphenyl]-2-methylphenyl] propanoate?

The InChIKey is TZWYHHIJNGFVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F6N2O8.C39H28F6N2O8/c1-21-9-10-22(17-31(21)58-37(56)39(2,3)4)23-11-16-30(32(18-23)59-38(57)40(5,6)7)51-35(54)27-15-13-25(20-29(27)36(51)55)41(42(44,45)46,43(47,48)49)24-12-14-26-28(19-24)34(53)50(8)33(26)52;1-5-31(48)54-29-15-20(8-7-19(29)3)21-9-14-28(30(16-21)55-32(49)6-2)47-35(52)25-13-11-23(18-27(25)36(47)53)37(38(40,41)42,39(43,44)45)22-10-12-24-26(17-22)34(51)46(4)33(24)50/h9-20H,1-8H3;7-18H,5-6H2,1-4H3.

What are the key properties of [5-[3-(2,2-dimethylpropanoyloxy)-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]phenyl]-2-methylphenyl] 2,2-dimethylpropanoate;[5-[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]-3-propanoyloxyphenyl]-2-methylphenyl] propanoate?

[5-[3-(2,2-dimethylpropanoyloxy)-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]phenyl]-2-methylphenyl] 2,2-dimethylpropanoate;[5-[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]-3-propanoyloxyphenyl]-2-methylphenyl] propanoate has a molecular weight of 1589.40 g/mol, XLogP of 16.73, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(2,2-dimethylpropanoyloxy)-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]phenyl]-2-methylphenyl] 2,2-dimethylpropanoate;[5-[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]-3-propanoyloxyphenyl]-2-methylphenyl] propanoate is sourced from PubChem (CID 161033177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).