2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione

C22H17F3N2O6 — CID 162407156

IUPAC2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione
SMILESO=C(CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H17F3N2O6/c23-22(24,25)21(17-8-4-3-7-16(17)20(31)27(21)32)33-12-10-13(28)9-11-26-18(29)14-5-1-2-6-15(14)19(26)30/h1-8,32H,9-12H2
InChIKeyDZNZHMHMMPZTIR-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.91
Rot. Bonds7

About 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione

2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione (PubChem CID 162407156) has the molecular formula C22H17F3N2O6 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione
PubChem CID162407156
Molecular FormulaC22H17F3N2O6
Molecular Weight462.38 g/mol
Exact Mass462.10
IUPAC Name2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione
SMILESO=C(CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H17F3N2O6/c23-22(24,25)21(17-8-4-3-7-16(17)20(31)27(21)32)33-12-10-13(28)9-11-26-18(29)14-5-1-2-6-15(14)19(26)30/h1-8,32H,9-12H2
InChIKeyDZNZHMHMMPZTIR-UHFFFAOYSA-N
XLogP2.91
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[dimethyl-[3-(3-oxo-1-propan-2-yloxy-1H-isoindol-2-yl)propyl]azaniumyl]hexyl-dimethyl-[3-(3-oxo-1-propan-2-yloxy-1H-isoindol-2-yl)propyl]azanium
CID 10629136
3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 10747747
1-[2-(2-Benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethyl]pyrrolidine-2,5-dione
CID 44417630
2-[3-(2-Benzyl-3-oxo-1-phenylisoindol-1-yl)oxypropyl]isoindole-1,3-dione
CID 44417636
2-Hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one
CID 102133373
2-[5-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione
CID 162404976
2-Hydroxy-3-(3-oxohexoxy)-3-(trifluoromethyl)isoindol-1-one
CID 162407154
[5-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate
CID 162407155
[1-(1,3-Dioxoisoindol-2-yl)-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate
CID 162407866
Methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate
CID 162410202
3-(2,2-Dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one
CID 164677935
7-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyheptane-2,5-dione
CID 164677936

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione (CID 162407156) is 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione is O=C(CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione?
The InChIKey is DZNZHMHMMPZTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O6/c23-22(24,25)21(17-8-4-3-7-16(17)20(31)27(21)32)33-12-10-13(28)9-11-26-18(29)14-5-1-2-6-15(14)19(26)30/h1-8,32H,9-12H2.
What are the key properties of 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione?
2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione has a molecular weight of 462.38 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione is sourced from PubChem (CID 162407156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).