7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol

C16H12F3NO4 — CID 90766749

IUPAC7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol
SMILESOCC12C=CC(O1)c1c2c(O)n(-c2ccccc2C(F)(F)F)c1O
InChIInChI=1S/C16H12F3NO4/c17-16(18,19)8-3-1-2-4-9(8)20-13(22)11-10-5-6-15(7-21,24-10)12(11)14(20)23/h1-6,10,21-23H,7H2
InChIKeyIGBZSTCFODOEIO-UHFFFAOYSA-N
MW339.27 g/mol
LogP2.74
Rot. Bonds2

About 7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol

7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol (PubChem CID 90766749) has the molecular formula C16H12F3NO4 and a molecular weight of 339.27 g/mol. Its IUPAC name is 7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol
PubChem CID90766749
Molecular FormulaC16H12F3NO4
Molecular Weight339.27 g/mol
Exact Mass339.07
IUPAC Name7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol
SMILESOCC12C=CC(O1)c1c2c(O)n(-c2ccccc2C(F)(F)F)c1O
InChIInChI=1S/C16H12F3NO4/c17-16(18,19)8-3-1-2-4-9(8)20-13(22)11-10-5-6-15(7-21,24-10)12(11)14(20)23/h1-6,10,21-23H,7H2
InChIKeyIGBZSTCFODOEIO-UHFFFAOYSA-N
XLogP2.74
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate
CID 90690568
2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90698265
(5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90723724
2-(trifluoromethyl)-4-[(4R,5R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90727483
4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90738349
(5S)-2-[4-isocyano-2-methyl-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 90738532
(4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
CID 90755900
(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 90765545
2-[4-Fluoro-3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90765651
5-[[Tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-4,7-epoxyisoindole-1,3-diol
CID 90779289
4-[(4S,5S,6R,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90779755
(4R,7S)-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
CID 90783164

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol (CID 90766749) is 7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol is OCC12C=CC(O1)c1c2c(O)n(-c2ccccc2C(F)(F)F)c1O.
What is the InChIKey of 7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol?
The InChIKey is IGBZSTCFODOEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4/c17-16(18,19)8-3-1-2-4-9(8)20-13(22)11-10-5-6-15(7-21,24-10)12(11)14(20)23/h1-6,10,21-23H,7H2.
What are the key properties of 7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol?
7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol has a molecular weight of 339.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-2-[2-(trifluoromethyl)phenyl]-4H-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90766749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).