3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one

C20H21NO3 — CID 616008

IUPAC3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one
SMILESO=C1c2ccccc2C(O)(Cc2ccccc2)N1CC1CCCO1
InChIInChI=1S/C20H21NO3/c22-19-17-10-4-5-11-18(17)20(23,13-15-7-2-1-3-8-15)21(19)14-16-9-6-12-24-16/h1-5,7-8,10-11,16,23H,6,9,12-14H2
InChIKeyTZJCYORTWPUNAZ-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.71
Rot. Bonds4

About 3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one

3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one (PubChem CID 616008) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one.

Molecular Properties

Compound Name3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one
PubChem CID616008
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one
SMILESO=C1c2ccccc2C(O)(Cc2ccccc2)N1CC1CCCO1
InChIInChI=1S/C20H21NO3/c22-19-17-10-4-5-11-18(17)20(23,13-15-7-2-1-3-8-15)21(19)14-16-9-6-12-24-16/h1-5,7-8,10-11,16,23H,6,9,12-14H2
InChIKeyTZJCYORTWPUNAZ-UHFFFAOYSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one?
The IUPAC name of 3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one (CID 616008) is 3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one.
What is the SMILES notation for 3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one?
The canonical SMILES for 3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one is O=C1c2ccccc2C(O)(Cc2ccccc2)N1CC1CCCO1.
What is the InChIKey of 3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one?
The InChIKey is TZJCYORTWPUNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c22-19-17-10-4-5-11-18(17)20(23,13-15-7-2-1-3-8-15)21(19)14-16-9-6-12-24-16/h1-5,7-8,10-11,16,23H,6,9,12-14H2.
What are the key properties of 3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one?
3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one has a molecular weight of 323.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-hydroxy-2-(oxolan-2-ylmethyl)isoindol-1-one is sourced from PubChem (CID 616008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).