2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol

C16H17NO2 — CID 54244494

IUPAC2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCc1ccccc1)CCC=C2
InChIInChI=1S/C16H17NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h1-4,6-8,18-19H,5,9-11H2
InChIKeyQSHGRTRMGALGGR-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.10
Rot. Bonds3

About 2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol

2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol (PubChem CID 54244494) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol
PubChem CID54244494
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCc1ccccc1)CCC=C2
InChIInChI=1S/C16H17NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h1-4,6-8,18-19H,5,9-11H2
InChIKeyQSHGRTRMGALGGR-UHFFFAOYSA-N
XLogP3.10
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3Z)-1-Methyl-5-phenyl-3-[(phenylamino)methylidene]-2,3-dihydro-1H-pyrrol-2-one
CID 768812
2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
7-(4-fluorophenyl)-4,5-dihydro-2H-isoindole-1,3-diol
CID 53840913
1-[[(3R,4S)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl]pyrrole-2,5-diol
CID 53966538
5,6-Dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54264176
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
5-Methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54348974
1-[2-(4-Fluorophenyl)cyclopropyl]pyrrole-2,5-diol
CID 90708312

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol?
The IUPAC name of 2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol (CID 54244494) is 2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCc1ccccc1)CCC=C2.
What is the InChIKey of 2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol?
The InChIKey is QSHGRTRMGALGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h1-4,6-8,18-19H,5,9-11H2.
What are the key properties of 2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol?
2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol has a molecular weight of 255.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-4,5-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54244494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).