methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate

C16H18F3NO5 — CID 162404977

IUPACmethyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C16H18F3NO5/c1-24-13(21)9-3-2-6-10-25-15(16(17,18)19)12-8-5-4-7-11(12)14(22)20(15)23/h4-5,7-8,23H,2-3,6,9-10H2,1H3
InChIKeyXLQJEVOQMJCMFH-UHFFFAOYSA-N
MW361.32 g/mol
LogP3.00
Rot. Bonds7

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

methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate (PubChem CID 162404977) has the molecular formula C16H18F3NO5 and a molecular weight of 361.32 g/mol. Its IUPAC name is methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate
PubChem CID162404977
Molecular FormulaC16H18F3NO5
Molecular Weight361.32 g/mol
Exact Mass361.11
IUPAC Namemethyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C16H18F3NO5/c1-24-13(21)9-3-2-6-10-25-15(16(17,18)19)12-8-5-4-7-11(12)14(22)20(15)23/h4-5,7-8,23H,2-3,6,9-10H2,1H3
InChIKeyXLQJEVOQMJCMFH-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'}

Analyze methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate with MolForge

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Related Compounds

MS-2764
CID 3796131
N-(Benzyloxycarbonyloxy)-phthalimide
CID 4136909
(2-benzyl-3-oxo-1H-isoindol-1-yl) propanoate
CID 9550758
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-methylbutanoate
CID 10689394
methyl 4-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]methyl}benzenecarboxylate
CID 2764237
3-Phenyl-3-propoxy-2-propylisoindol-1-one
CID 44391777
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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate?
The IUPAC name of methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate (CID 162404977) is methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate is COC(=O)CCCCCOC1(C(F)(F)F)c2ccccc2C(=O)N1O.
What is the InChIKey of methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate?
The InChIKey is XLQJEVOQMJCMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO5/c1-24-13(21)9-3-2-6-10-25-15(16(17,18)19)12-8-5-4-7-11(12)14(22)20(15)23/h4-5,7-8,23H,2-3,6,9-10H2,1H3.
What are the key properties of methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate?
methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate 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 methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate is sourced from PubChem (CID 162404977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).