3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one

C23H21NO2 — CID 590523

IUPAC3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one
SMILESCC(c1ccccc1)N1C(=O)c2ccccc2C1(O)Cc1ccccc1
InChIInChI=1S/C23H21NO2/c1-17(19-12-6-3-7-13-19)24-22(25)20-14-8-9-15-21(20)23(24,26)16-18-10-4-2-5-11-18/h2-15,17,26H,16H2,1H3
InChIKeyANKXDSLWSFYJSK-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.29
Rot. Bonds4

About 3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one

3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one (PubChem CID 590523) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one.

Molecular Properties

Compound Name3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one
PubChem CID590523
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one
SMILESCC(c1ccccc1)N1C(=O)c2ccccc2C1(O)Cc1ccccc1
InChIInChI=1S/C23H21NO2/c1-17(19-12-6-3-7-13-19)24-22(25)20-14-8-9-15-21(20)23(24,26)16-18-10-4-2-5-11-18/h2-15,17,26H,16H2,1H3
InChIKeyANKXDSLWSFYJSK-UHFFFAOYSA-N
XLogP4.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one?
The IUPAC name of 3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one (CID 590523) is 3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one.
What is the SMILES notation for 3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one?
The canonical SMILES for 3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one is CC(c1ccccc1)N1C(=O)c2ccccc2C1(O)Cc1ccccc1.
What is the InChIKey of 3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one?
The InChIKey is ANKXDSLWSFYJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2/c1-17(19-12-6-3-7-13-19)24-22(25)20-14-8-9-15-21(20)23(24,26)16-18-10-4-2-5-11-18/h2-15,17,26H,16H2,1H3.
What are the key properties of 3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one?
3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one has a molecular weight of 343.43 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-hydroxy-2-(1-phenylethyl)isoindol-1-one is sourced from PubChem (CID 590523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).