4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate

C43H36F6N2O8 — CID 135264644

IUPAC4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate
SMILESCCc1cc(C(=O)OCCCCOC(=O)c2cccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)NC6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C43H36F6N2O8/c1-5-23-17-25(19-28(18-23)40(2,3)4)39(57)59-16-7-6-15-58-38(56)24-9-8-10-29(20-24)51-36(54)31-14-12-27(22-33(31)37(51)55)41(42(44,45)46,43(47,48)49)26-11-13-30-32(21-26)35(53)50-34(30)52/h8-14,17-22H,5-7,15-16H2,1-4H3,(H,50,52,53)
InChIKeyJYTGNJZBJDOXHB-UHFFFAOYSA-N
MW822.75 g/mol
LogP8.44
Rot. Bonds11

About 4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate

4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate (PubChem CID 135264644) has the molecular formula C43H36F6N2O8 and a molecular weight of 822.75 g/mol. Its IUPAC name is 4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate.

Molecular Properties

Compound Name4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate
PubChem CID135264644
Molecular FormulaC43H36F6N2O8
Molecular Weight822.75 g/mol
Exact Mass822.24
IUPAC Name4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate
SMILESCCc1cc(C(=O)OCCCCOC(=O)c2cccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)NC6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C43H36F6N2O8/c1-5-23-17-25(19-28(18-23)40(2,3)4)39(57)59-16-7-6-15-58-38(56)24-9-8-10-29(20-24)51-36(54)31-14-12-27(22-33(31)37(51)55)41(42(44,45)46,43(47,48)49)26-11-13-30-32(21-26)35(53)50-34(30)52/h8-14,17-22H,5-7,15-16H2,1-4H3,(H,50,52,53)
InChIKeyJYTGNJZBJDOXHB-UHFFFAOYSA-N
XLogP8.44
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.75
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate?
The IUPAC name of 4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate (CID 135264644) is 4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate.
What is the SMILES notation for 4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate?
The canonical SMILES for 4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate is CCc1cc(C(=O)OCCCCOC(=O)c2cccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)NC6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate?
The InChIKey is JYTGNJZBJDOXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F6N2O8/c1-5-23-17-25(19-28(18-23)40(2,3)4)39(57)59-16-7-6-15-58-38(56)24-9-8-10-29(20-24)51-36(54)31-14-12-27(22-33(31)37(51)55)41(42(44,45)46,43(47,48)49)26-11-13-30-32(21-26)35(53)50-34(30)52/h8-14,17-22H,5-7,15-16H2,1-4H3,(H,50,52,53).
What are the key properties of 4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate?
4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate has a molecular weight of 822.75 g/mol, XLogP of 8.44, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]oxybutyl 3-tert-butyl-5-ethylbenzoate is sourced from PubChem (CID 135264644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).