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

C22H19F3N2O5 — CID 162404976

IUPAC2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C22H19F3N2O5/c23-22(24,25)21(17-11-5-4-10-16(17)20(30)27(21)31)32-13-7-1-6-12-26-18(28)14-8-2-3-9-15(14)19(26)29/h2-5,8-11,31H,1,6-7,12-13H2
InChIKeyFSYNIEOSVVHJKF-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.73
Rot. Bonds7

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

2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione (PubChem CID 162404976) has the molecular formula C22H19F3N2O5 and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione
PubChem CID162404976
Molecular FormulaC22H19F3N2O5
Molecular Weight448.40 g/mol
Exact Mass448.12
IUPAC Name2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C22H19F3N2O5/c23-22(24,25)21(17-11-5-4-10-16(17)20(30)27(21)31)32-13-7-1-6-12-26-18(28)14-8-2-3-9-15(14)19(26)29/h2-5,8-11,31H,1,6-7,12-13H2
InChIKeyFSYNIEOSVVHJKF-UHFFFAOYSA-N
XLogP3.73
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione with MolForge

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Related Compounds

9b-phenyl-2,3-dihydro[1,3]oxazolo[2,3-a]isoindol-5(9bH)-one
CID 455106
2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287
Isoindolinone scaffold, 53
CID 16090405
Isoindolinone scaffold, 20
CID 16090437
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 dibromide
CID 10629135
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 dibromide
CID 10747746
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
3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 10818794
2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-N-hydroxy-2-phenylacetamide
CID 162649754
3-(3-Hydroxypropoxy)-3-phenyl-2-propylisoindol-1-one
CID 16090415
3-Phenyl-3-propoxy-2-propylisoindol-1-one
CID 44391777

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione (CID 162404976) is 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCOC1(C(F)(F)F)c2ccccc2C(=O)N1O.
What is the InChIKey of 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione?
The InChIKey is FSYNIEOSVVHJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5/c23-22(24,25)21(17-11-5-4-10-16(17)20(30)27(21)31)32-13-7-1-6-12-26-18(28)14-8-2-3-9-15(14)19(26)29/h2-5,8-11,31H,1,6-7,12-13H2.
What are the key properties of 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione?
2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione has a molecular weight of 448.40 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione is sourced from PubChem (CID 162404976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).