2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione

C24H27F3N2O6 — CID 158386851

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione
SMILESO=C(CCCCCCCCC(F)(F)F)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H27F3N2O6/c25-24(26,27)13-6-4-2-1-3-5-8-15(30)14-35-18-10-7-9-16-20(18)23(34)29(22(16)33)17-11-12-19(31)28-21(17)32/h7,9-10,17H,1-6,8,11-14H2,(H,28,31,32)
InChIKeyXJJPBQDQBKMFCS-UHFFFAOYSA-N
MW496.48 g/mol
LogP3.72
Rot. Bonds12

About 2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione (PubChem CID 158386851) has the molecular formula C24H27F3N2O6 and a molecular weight of 496.48 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione
PubChem CID158386851
Molecular FormulaC24H27F3N2O6
Molecular Weight496.48 g/mol
Exact Mass496.18
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione
SMILESO=C(CCCCCCCCC(F)(F)F)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H27F3N2O6/c25-24(26,27)13-6-4-2-1-3-5-8-15(30)14-35-18-10-7-9-16-20(18)23(34)29(22(16)33)17-11-12-19(31)28-21(17)32/h7,9-10,17H,1-6,8,11-14H2,(H,28,31,32)
InChIKeyXJJPBQDQBKMFCS-UHFFFAOYSA-N
XLogP3.72
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl iodide
CID 164925007
tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate
CID 157241520
2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507
2-(2,6-dioxopiperidin-3-yl)-4-[4-(4-ethylphenyl)-2-oxobutoxy]isoindole-1,3-dione
CID 159541249
(2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid
CID 160655496
4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167690307
(2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid
CID 161345888
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017
12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid
CID 168679816
tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate
CID 166007620
2-(2,6-dioxopiperidin-3-yl)-4-(2-oxo-2-piperazin-1-ylethoxy)isoindole-1,3-dione
CID 155292507
N-tert-butyl-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 134384711

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione (CID 158386851) is 2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione is O=C(CCCCCCCCC(F)(F)F)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione?
The InChIKey is XJJPBQDQBKMFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O6/c25-24(26,27)13-6-4-2-1-3-5-8-15(30)14-35-18-10-7-9-16-20(18)23(34)29(22(16)33)17-11-12-19(31)28-21(17)32/h7,9-10,17H,1-6,8,11-14H2,(H,28,31,32).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione has a molecular weight of 496.48 g/mol, XLogP of 3.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione is sourced from PubChem (CID 158386851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).