3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one

C21H23NO2 — CID 2955856

IUPAC3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one
SMILESO=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1
InChIInChI=1S/C21H23NO2/c23-20-18-13-7-8-14-19(18)21(24,15-16-9-3-1-4-10-16)22(20)17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17,24H,2,5-6,11-12,15H2
InChIKeySPHWHUUORWKFGS-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.86
Rot. Bonds3

About 3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one

3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one (PubChem CID 2955856) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one.

Molecular Properties

Compound Name3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one
PubChem CID2955856
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one
SMILESO=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1
InChIInChI=1S/C21H23NO2/c23-20-18-13-7-8-14-19(18)21(24,15-16-9-3-1-4-10-16)22(20)17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17,24H,2,5-6,11-12,15H2
InChIKeySPHWHUUORWKFGS-UHFFFAOYSA-N
XLogP3.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one?
The IUPAC name of 3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one (CID 2955856) is 3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one.
What is the SMILES notation for 3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one?
The canonical SMILES for 3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one is O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1.
What is the InChIKey of 3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one?
The InChIKey is SPHWHUUORWKFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c23-20-18-13-7-8-14-19(18)21(24,15-16-9-3-1-4-10-16)22(20)17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17,24H,2,5-6,11-12,15H2.
What are the key properties of 3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one?
3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one has a molecular weight of 321.42 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-cyclohexyl-3-hydroxyisoindol-1-one is sourced from PubChem (CID 2955856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).