2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one

C17H17NO2 — CID 90873430

IUPAC2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one
SMILESCc1ccc2c(c1)CN(CC(O)c1ccccc1)C2=O
InChIInChI=1S/C17H17NO2/c1-12-7-8-15-14(9-12)10-18(17(15)20)11-16(19)13-5-3-2-4-6-13/h2-9,16,19H,10-11H2,1H3
InChIKeyVPDGPVOEFMYMMP-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.68
Rot. Bonds3

About 2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one

2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one (PubChem CID 90873430) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one
PubChem CID90873430
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one
SMILESCc1ccc2c(c1)CN(CC(O)c1ccccc1)C2=O
InChIInChI=1S/C17H17NO2/c1-12-7-8-15-14(9-12)10-18(17(15)20)11-16(19)13-5-3-2-4-6-13/h2-9,16,19H,10-11H2,1H3
InChIKeyVPDGPVOEFMYMMP-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one?
The IUPAC name of 2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one (CID 90873430) is 2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one is Cc1ccc2c(c1)CN(CC(O)c1ccccc1)C2=O.
What is the InChIKey of 2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one?
The InChIKey is VPDGPVOEFMYMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12-7-8-15-14(9-12)10-18(17(15)20)11-16(19)13-5-3-2-4-6-13/h2-9,16,19H,10-11H2,1H3.
What are the key properties of 2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one?
2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one has a molecular weight of 267.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-phenylethyl)-5-methyl-3H-isoindol-1-one is sourced from PubChem (CID 90873430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).