[4-[1,1,1,3,3,3-hexafluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]propan-2-yl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate

C54H26F18N2O10 — CID 58609108

About [4-[1,1,1,3,3,3-hexafluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]propan-2-yl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate

[4-[1,1,1,3,3,3-hexafluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]propan-2-yl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate (PubChem CID 58609108) has the molecular formula C54H26F18N2O10 and a molecular weight of 1204.77 g/mol. Its IUPAC name is [4-[1,1,1,3,3,3-hexafluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]propan-2-yl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate.

Molecular Properties

• Compound Name: [4-[1,1,1,3,3,3-hexafluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]propan-2-yl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate
• PubChem CID: 58609108
• Molecular Formula: C54H26F18N2O10
• Molecular Weight: 1204.77 g/mol
• Exact Mass: 1204.13
• IUPAC Name: [4-[1,1,1,3,3,3-hexafluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]propan-2-yl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate
• SMILES: Cc1cc(C(c2ccc(OC(=O)c3ccc(OC(F)=C(F)F)cc3)c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1OC(=O)c1ccc(OC(F)=C(F)F)cc1
• InChI: InChI=1S/C54H26F18N2O10/c1-23-19-26(9-17-37(23)83-47(79)24-3-11-30(12-4-24)81-41(59)39(55)56)49(51(61,62)63,52(64,65)66)29-10-18-38(84-48(80)25-5-13-31(14-6-25)82-42(60)40(57)58)36(22-29)74-45(77)33-16-8-28(21-35(33)46(74)78)50(53(67,68)69,54(70,71)72)27-7-15-32-34(20-27)44(76)73(2)43(32)75/h3-22H,1-2H3
• InChIKey: RUWYMMABPFVSBI-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 145.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.77
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 [4-[1,1,1,3,3,3-hexafluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]propan-2-yl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate?

The IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]propan-2-yl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate (CID 58609108) is [4-[1,1,1,3,3,3-hexafluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]propan-2-yl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate.

What is the SMILES notation for [4-[1,1,1,3,3,3-hexafluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]propan-2-yl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate?

The canonical SMILES for [4-[1,1,1,3,3,3-hexafluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]propan-2-yl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate is Cc1cc(C(c2ccc(OC(=O)c3ccc(OC(F)=C(F)F)cc3)c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1OC(=O)c1ccc(OC(F)=C(F)F)cc1.

What is the InChIKey of [4-[1,1,1,3,3,3-hexafluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]propan-2-yl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate?

The InChIKey is RUWYMMABPFVSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H26F18N2O10/c1-23-19-26(9-17-37(23)83-47(79)24-3-11-30(12-4-24)81-41(59)39(55)56)49(51(61,62)63,52(64,65)66)29-10-18-38(84-48(80)25-5-13-31(14-6-25)82-42(60)40(57)58)36(22-29)74-45(77)33-16-8-28(21-35(33)46(74)78)50(53(67,68)69,54(70,71)72)27-7-15-32-34(20-27)44(76)73(2)43(32)75/h3-22H,1-2H3.

What are the key properties of [4-[1,1,1,3,3,3-hexafluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]propan-2-yl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate?

[4-[1,1,1,3,3,3-hexafluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]propan-2-yl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate has a molecular weight of 1204.77 g/mol, XLogP of 14.11, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1,1,1,3,3,3-hexafluoro-2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-4-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]propan-2-yl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate is sourced from PubChem (CID 58609108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).