methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate

C16H16F3NO6 — CID 162410202

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

About methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate

methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate (PubChem CID 162410202) has the molecular formula C16H16F3NO6 and a molecular weight of 375.30 g/mol. Its IUPAC name is methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate
PubChem CID162410202
Molecular FormulaC16H16F3NO6
Molecular Weight375.30 g/mol
Exact Mass375.09
IUPAC Namemethyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate
SMILESCOC(=O)CCC(=O)CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C16H16F3NO6/c1-25-13(22)7-6-10(21)8-9-26-15(16(17,18)19)12-5-3-2-4-11(12)14(23)20(15)24/h2-5,24H,6-9H2,1H3
InChIKeyGGZMASOVNHHUSP-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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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate?
The IUPAC name of methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate (CID 162410202) is methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate.
What is the SMILES notation for methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate?
The canonical SMILES for methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate is COC(=O)CCC(=O)CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O.
What is the InChIKey of methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate?
The InChIKey is GGZMASOVNHHUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO6/c1-25-13(22)7-6-10(21)8-9-26-15(16(17,18)19)12-5-3-2-4-11(12)14(23)20(15)24/h2-5,24H,6-9H2,1H3.
What are the key properties of methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate?
methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate 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 methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-4-oxohexanoate is sourced from PubChem (CID 162410202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).