5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate

C16H18F3NO5 — CID 162404975

IUPAC5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate
SMILESCC(=O)OCCCCCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C16H18F3NO5/c1-11(21)24-9-5-2-6-10-25-15(16(17,18)19)13-8-4-3-7-12(13)14(22)20(15)23/h3-4,7-8,23H,2,5-6,9-10H2,1H3
InChIKeyXOGWOMNKKXUENS-UHFFFAOYSA-N
MW361.32 g/mol
LogP3.00
Rot. Bonds7

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

5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate (PubChem CID 162404975) has the molecular formula C16H18F3NO5 and a molecular weight of 361.32 g/mol. Its IUPAC name is 5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate.

Molecular Properties

Compound Name5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate
PubChem CID162404975
Molecular FormulaC16H18F3NO5
Molecular Weight361.32 g/mol
Exact Mass361.11
IUPAC Name5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate
SMILESCC(=O)OCCCCCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C16H18F3NO5/c1-11(21)24-9-5-2-6-10-25-15(16(17,18)19)13-8-4-3-7-12(13)14(22)20(15)23/h3-4,7-8,23H,2,5-6,9-10H2,1H3
InChIKeyXOGWOMNKKXUENS-UHFFFAOYSA-N
XLogP3.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.00
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'}

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Related Compounds

(2-benzyl-3-oxo-1H-isoindol-1-yl) propanoate
CID 9550758
Ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate
CID 42646402
3-Butoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one
CID 101873719
2-Hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one
CID 102133373
(3R)-2-hydroxy-3-methoxy-3-(trifluoromethyl)isoindol-1-one
CID 134863821
[(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate
CID 139048686
3-Hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one
CID 162404974
2-[5-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione
CID 162404976
Methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate
CID 162404977
6-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile
CID 162405635
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate?
The IUPAC name of 5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate (CID 162404975) is 5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate.
What is the SMILES notation for 5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate?
The canonical SMILES for 5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate is CC(=O)OCCCCCOC1(C(F)(F)F)c2ccccc2C(=O)N1O.
What is the InChIKey of 5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate?
The InChIKey is XOGWOMNKKXUENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO5/c1-11(21)24-9-5-2-6-10-25-15(16(17,18)19)13-8-4-3-7-12(13)14(22)20(15)23/h3-4,7-8,23H,2,5-6,9-10H2,1H3.
What are the key properties of 5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate?
5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate has a molecular weight of 361.32 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate is sourced from PubChem (CID 162404975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).