2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-methylpropanoyloxy)ethyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]ethyl (E)-2-methylbut-2-enoate

C32H28F6N2O8 — CID 134515029

About 2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-methylpropanoyloxy)ethyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]ethyl (E)-2-methylbut-2-enoate

2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-methylpropanoyloxy)ethyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]ethyl (E)-2-methylbut-2-enoate (PubChem CID 134515029) has the molecular formula C32H28F6N2O8 and a molecular weight of 682.57 g/mol. Its IUPAC name is 2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-methylpropanoyloxy)ethyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]ethyl (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: 2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-methylpropanoyloxy)ethyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]ethyl (E)-2-methylbut-2-enoate
• PubChem CID: 134515029
• Molecular Formula: C32H28F6N2O8
• Molecular Weight: 682.57 g/mol
• Exact Mass: 682.17
• IUPAC Name: 2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-methylpropanoyloxy)ethyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]ethyl (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)OCCN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(CCOC(=O)C(C)C)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O
• InChI: InChI=1S/C32H28F6N2O8/c1-5-17(4)29(46)48-13-11-40-25(42)21-9-7-19(15-23(21)27(40)44)30(31(33,34)35,32(36,37)38)18-6-8-20-22(14-18)26(43)39(24(20)41)10-12-47-28(45)16(2)3/h5-9,14-16H,10-13H2,1-4H3/b17-5+
• InChIKey: ZCYYHNJNHCETJV-YAXRCOADSA-N
• XLogP: 5.00
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.57
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-methylpropanoyloxy)ethyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]ethyl (E)-2-methylbut-2-enoate?

The IUPAC name of 2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-methylpropanoyloxy)ethyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]ethyl (E)-2-methylbut-2-enoate (CID 134515029) is 2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-methylpropanoyloxy)ethyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]ethyl (E)-2-methylbut-2-enoate.

What is the SMILES notation for 2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-methylpropanoyloxy)ethyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]ethyl (E)-2-methylbut-2-enoate?

The canonical SMILES for 2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-methylpropanoyloxy)ethyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]ethyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCCN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(CCOC(=O)C(C)C)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O.

What is the InChIKey of 2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-methylpropanoyloxy)ethyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]ethyl (E)-2-methylbut-2-enoate?

The InChIKey is ZCYYHNJNHCETJV-YAXRCOADSA-N. The full InChI is InChI=1S/C32H28F6N2O8/c1-5-17(4)29(46)48-13-11-40-25(42)21-9-7-19(15-23(21)27(40)44)30(31(33,34)35,32(36,37)38)18-6-8-20-22(14-18)26(43)39(24(20)41)10-12-47-28(45)16(2)3/h5-9,14-16H,10-13H2,1-4H3/b17-5+.

What are the key properties of 2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-methylpropanoyloxy)ethyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]ethyl (E)-2-methylbut-2-enoate?

2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-methylpropanoyloxy)ethyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]ethyl (E)-2-methylbut-2-enoate has a molecular weight of 682.57 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-methylpropanoyloxy)ethyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]ethyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 134515029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).