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

C16H16F3NO6 — CID 162407155

IUPAC[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate
SMILESCC(=O)OCCC(=O)CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C16H16F3NO6/c1-10(21)25-8-6-11(22)7-9-26-15(16(17,18)19)13-5-3-2-4-12(13)14(23)20(15)24/h2-5,24H,6-9H2,1H3
InChIKeyABMJNQVIOYDJQC-UHFFFAOYSA-N
MW375.30 g/mol
LogP2.18
Rot. Bonds7

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

[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate (PubChem CID 162407155) has the molecular formula C16H16F3NO6 and a molecular weight of 375.30 g/mol. Its IUPAC name is [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate.

Molecular Properties

Compound Name[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate
PubChem CID162407155
Molecular FormulaC16H16F3NO6
Molecular Weight375.30 g/mol
Exact Mass375.09
IUPAC Name[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate
SMILESCC(=O)OCCC(=O)CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C16H16F3NO6/c1-10(21)25-8-6-11(22)7-9-26-15(16(17,18)19)13-5-3-2-4-12(13)14(23)20(15)24/h2-5,24H,6-9H2,1H3
InChIKeyABMJNQVIOYDJQC-UHFFFAOYSA-N
XLogP2.18
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
3-Hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one
CID 162404974
5-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate
CID 162404975
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
2-[5-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione
CID 162407156
4-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate
CID 162407157
[1-Cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate
CID 162407158

Frequently Asked Questions

What is the IUPAC name of [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate?
The IUPAC name of [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate (CID 162407155) is [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate.
What is the SMILES notation for [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate?
The canonical SMILES for [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate is CC(=O)OCCC(=O)CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O.
What is the InChIKey of [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate?
The InChIKey is ABMJNQVIOYDJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO6/c1-10(21)25-8-6-11(22)7-9-26-15(16(17,18)19)13-5-3-2-4-12(13)14(23)20(15)24/h2-5,24H,6-9H2,1H3.
What are the key properties of [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate?
[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate has a molecular weight of 375.30 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate is sourced from PubChem (CID 162407155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).