[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-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate

C51H26F12N2O10 — CID 58609112

About [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-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate

[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-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate (PubChem CID 58609112) has the molecular formula C51H26F12N2O10 and a molecular weight of 1054.75 g/mol. Its IUPAC name is [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-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate.

Molecular Properties

• Compound Name: [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-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate
• PubChem CID: 58609112
• Molecular Formula: C51H26F12N2O10
• Molecular Weight: 1054.75 g/mol
• Exact Mass: 1054.14
• IUPAC Name: [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-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate
• SMILES: 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)c3ccc(OC(F)=C(F)F)cc3)c2)cc1OC(=O)c1ccc(OC(F)=C(F)F)cc1
• InChI: InChI=1S/C51H26F12N2O10/c1-23-3-4-26(19-37(23)74-47(70)24-5-12-30(13-6-24)72-41(56)39(52)53)27-9-18-36(38(20-27)75-48(71)25-7-14-31(15-8-25)73-42(57)40(54)55)65-45(68)33-17-11-29(22-35(33)46(65)69)49(50(58,59)60,51(61,62)63)28-10-16-32-34(21-28)44(67)64(2)43(32)66/h3-22H,1-2H3
• InChIKey: MJZQBTLGFIGCMM-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 145.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.75
LogP ≤ 5	12.37
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 [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-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate?

The IUPAC name of [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-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate (CID 58609112) is [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-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate.

What is the SMILES notation for [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-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate?

The canonical SMILES for [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-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate is 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)c3ccc(OC(F)=C(F)F)cc3)c2)cc1OC(=O)c1ccc(OC(F)=C(F)F)cc1.

What is the InChIKey of [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-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate?

The InChIKey is MJZQBTLGFIGCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H26F12N2O10/c1-23-3-4-26(19-37(23)74-47(70)24-5-12-30(13-6-24)72-41(56)39(52)53)27-9-18-36(38(20-27)75-48(71)25-7-14-31(15-8-25)73-42(57)40(54)55)65-45(68)33-17-11-29(22-35(33)46(65)69)49(50(58,59)60,51(61,62)63)28-10-16-32-34(21-28)44(67)64(2)43(32)66/h3-22H,1-2H3.

What are the key properties of [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-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate?

[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-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate has a molecular weight of 1054.75 g/mol, XLogP of 12.37, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [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-[4-(1,2,2-trifluoroethenoxy)benzoyl]oxyphenyl]-2-methylphenyl] 4-(1,2,2-trifluoroethenoxy)benzoate is sourced from PubChem (CID 58609112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).