3-benzyl-3-hydroxy-2-(4-methylphenyl)isoindol-1-one

C22H19NO2 — CID 2957186

IUPAC3-benzyl-3-hydroxy-2-(4-methylphenyl)isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3C2(O)Cc2ccccc2)cc1
InChIInChI=1S/C22H19NO2/c1-16-11-13-18(14-12-16)23-21(24)19-9-5-6-10-20(19)22(23,25)15-17-7-3-2-4-8-17/h2-14,25H,15H2,1H3
InChIKeyGSUQJDDJNCUTFI-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.04
Rot. Bonds3

About 3-benzyl-3-hydroxy-2-(4-methylphenyl)isoindol-1-one

3-benzyl-3-hydroxy-2-(4-methylphenyl)isoindol-1-one (PubChem CID 2957186) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-benzyl-3-hydroxy-2-(4-methylphenyl)isoindol-1-one.

Molecular Properties

Compound Name3-benzyl-3-hydroxy-2-(4-methylphenyl)isoindol-1-one
PubChem CID2957186
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name3-benzyl-3-hydroxy-2-(4-methylphenyl)isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3C2(O)Cc2ccccc2)cc1
InChIInChI=1S/C22H19NO2/c1-16-11-13-18(14-12-16)23-21(24)19-9-5-6-10-20(19)22(23,25)15-17-7-3-2-4-8-17/h2-14,25H,15H2,1H3
InChIKeyGSUQJDDJNCUTFI-UHFFFAOYSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.04
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-(4-methylphenyl)isoindol-1-one?
The IUPAC name of 3-benzyl-3-hydroxy-2-(4-methylphenyl)isoindol-1-one (CID 2957186) is 3-benzyl-3-hydroxy-2-(4-methylphenyl)isoindol-1-one.
What is the SMILES notation for 3-benzyl-3-hydroxy-2-(4-methylphenyl)isoindol-1-one?
The canonical SMILES for 3-benzyl-3-hydroxy-2-(4-methylphenyl)isoindol-1-one is Cc1ccc(N2C(=O)c3ccccc3C2(O)Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-3-hydroxy-2-(4-methylphenyl)isoindol-1-one?
The InChIKey is GSUQJDDJNCUTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2/c1-16-11-13-18(14-12-16)23-21(24)19-9-5-6-10-20(19)22(23,25)15-17-7-3-2-4-8-17/h2-14,25H,15H2,1H3.
What are the key properties of 3-benzyl-3-hydroxy-2-(4-methylphenyl)isoindol-1-one?
3-benzyl-3-hydroxy-2-(4-methylphenyl)isoindol-1-one has a molecular weight of 329.40 g/mol, XLogP of 4.04, 3 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-(4-methylphenyl)isoindol-1-one is sourced from PubChem (CID 2957186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).