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

C16H12F3NO4 — CID 90905652

IUPAC5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESOCC1=CC2OC1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C16H12F3NO4/c17-16(18,19)8-2-1-3-9(5-8)20-14(22)11-10-4-7(6-21)13(24-10)12(11)15(20)23/h1-5,10,13,21-23H,6H2
InChIKeyPGRNQYUGSWZBIT-UHFFFAOYSA-N
MW339.27 g/mol
LogP2.95
Rot. Bonds2

About 5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol

5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90905652) has the molecular formula C16H12F3NO4 and a molecular weight of 339.27 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90905652
Molecular FormulaC16H12F3NO4
Molecular Weight339.27 g/mol
Exact Mass339.07
IUPAC Name5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESOCC1=CC2OC1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C16H12F3NO4/c17-16(18,19)8-2-1-3-9(5-8)20-14(22)11-10-4-7(6-21)13(24-10)12(11)15(20)23/h1-5,10,13,21-23H,6H2
InChIKeyPGRNQYUGSWZBIT-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol (CID 90905652) is 5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol is OCC1=CC2OC1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of 5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is PGRNQYUGSWZBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4/c17-16(18,19)8-2-1-3-9(5-8)20-14(22)11-10-4-7(6-21)13(24-10)12(11)15(20)23/h1-5,10,13,21-23H,6H2.
What are the key properties of 5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 339.27 g/mol, XLogP of 2.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90905652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).