2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol

C16H17NO2 — CID 54432012

IUPAC2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCc1ccccc1)CC=CC2
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/h1-7,18-19H,8-11H2
InChIKeyWICXSBUSBXLXNT-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.80
Rot. Bonds3

About 2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol

2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol (PubChem CID 54432012) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol
PubChem CID54432012
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCc1ccccc1)CC=CC2
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/h1-7,18-19H,8-11H2
InChIKeyWICXSBUSBXLXNT-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol (CID 54432012) is 2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCc1ccccc1)CC=CC2.
What is the InChIKey of 2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol?
The InChIKey is WICXSBUSBXLXNT-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/h1-7,18-19H,8-11H2.
What are the key properties of 2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol?
2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol has a molecular weight of 255.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54432012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).