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

C19H21NO2 — CID 2898388

IUPAC3-benzyl-3-hydroxy-2-(2-methylpropyl)isoindol-1-one
SMILESCC(C)CN1C(=O)c2ccccc2C1(O)Cc1ccccc1
InChIInChI=1S/C19H21NO2/c1-14(2)13-20-18(21)16-10-6-7-11-17(16)19(20,22)12-15-8-4-3-5-9-15/h3-11,14,22H,12-13H2,1-2H3
InChIKeyKATBHAOYBTWGDZ-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.19
Rot. Bonds4

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

3-benzyl-3-hydroxy-2-(2-methylpropyl)isoindol-1-one (PubChem CID 2898388) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-benzyl-3-hydroxy-2-(2-methylpropyl)isoindol-1-one.

Molecular Properties

Compound Name3-benzyl-3-hydroxy-2-(2-methylpropyl)isoindol-1-one
PubChem CID2898388
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name3-benzyl-3-hydroxy-2-(2-methylpropyl)isoindol-1-one
SMILESCC(C)CN1C(=O)c2ccccc2C1(O)Cc1ccccc1
InChIInChI=1S/C19H21NO2/c1-14(2)13-20-18(21)16-10-6-7-11-17(16)19(20,22)12-15-8-4-3-5-9-15/h3-11,14,22H,12-13H2,1-2H3
InChIKeyKATBHAOYBTWGDZ-UHFFFAOYSA-N
XLogP3.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.19
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-(2-methylpropyl)isoindol-1-one?
The IUPAC name of 3-benzyl-3-hydroxy-2-(2-methylpropyl)isoindol-1-one (CID 2898388) is 3-benzyl-3-hydroxy-2-(2-methylpropyl)isoindol-1-one.
What is the SMILES notation for 3-benzyl-3-hydroxy-2-(2-methylpropyl)isoindol-1-one?
The canonical SMILES for 3-benzyl-3-hydroxy-2-(2-methylpropyl)isoindol-1-one is CC(C)CN1C(=O)c2ccccc2C1(O)Cc1ccccc1.
What is the InChIKey of 3-benzyl-3-hydroxy-2-(2-methylpropyl)isoindol-1-one?
The InChIKey is KATBHAOYBTWGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-14(2)13-20-18(21)16-10-6-7-11-17(16)19(20,22)12-15-8-4-3-5-9-15/h3-11,14,22H,12-13H2,1-2H3.
What are the key properties of 3-benzyl-3-hydroxy-2-(2-methylpropyl)isoindol-1-one?
3-benzyl-3-hydroxy-2-(2-methylpropyl)isoindol-1-one has a molecular weight of 295.38 g/mol, XLogP of 3.19, 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-(2-methylpropyl)isoindol-1-one is sourced from PubChem (CID 2898388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).