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

C18H19NO3 — CID 4693508

IUPAC3-benzyl-3-hydroxy-2-(3-hydroxypropyl)isoindol-1-one
SMILESO=C1c2ccccc2C(O)(Cc2ccccc2)N1CCCO
InChIInChI=1S/C18H19NO3/c20-12-6-11-19-17(21)15-9-4-5-10-16(15)18(19,22)13-14-7-2-1-3-8-14/h1-5,7-10,20,22H,6,11-13H2
InChIKeyXQXMCRGVFNIFSD-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.91
Rot. Bonds5

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

3-benzyl-3-hydroxy-2-(3-hydroxypropyl)isoindol-1-one (PubChem CID 4693508) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-benzyl-3-hydroxy-2-(3-hydroxypropyl)isoindol-1-one.

Molecular Properties

Compound Name3-benzyl-3-hydroxy-2-(3-hydroxypropyl)isoindol-1-one
PubChem CID4693508
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-benzyl-3-hydroxy-2-(3-hydroxypropyl)isoindol-1-one
SMILESO=C1c2ccccc2C(O)(Cc2ccccc2)N1CCCO
InChIInChI=1S/C18H19NO3/c20-12-6-11-19-17(21)15-9-4-5-10-16(15)18(19,22)13-14-7-2-1-3-8-14/h1-5,7-10,20,22H,6,11-13H2
InChIKeyXQXMCRGVFNIFSD-UHFFFAOYSA-N
XLogP1.91
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-hydroxy-2-(3-hydroxypropyl)isoindol-1-one?
The IUPAC name of 3-benzyl-3-hydroxy-2-(3-hydroxypropyl)isoindol-1-one (CID 4693508) is 3-benzyl-3-hydroxy-2-(3-hydroxypropyl)isoindol-1-one.
What is the SMILES notation for 3-benzyl-3-hydroxy-2-(3-hydroxypropyl)isoindol-1-one?
The canonical SMILES for 3-benzyl-3-hydroxy-2-(3-hydroxypropyl)isoindol-1-one is O=C1c2ccccc2C(O)(Cc2ccccc2)N1CCCO.
What is the InChIKey of 3-benzyl-3-hydroxy-2-(3-hydroxypropyl)isoindol-1-one?
The InChIKey is XQXMCRGVFNIFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c20-12-6-11-19-17(21)15-9-4-5-10-16(15)18(19,22)13-14-7-2-1-3-8-14/h1-5,7-10,20,22H,6,11-13H2.
What are the key properties of 3-benzyl-3-hydroxy-2-(3-hydroxypropyl)isoindol-1-one?
3-benzyl-3-hydroxy-2-(3-hydroxypropyl)isoindol-1-one has a molecular weight of 297.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-hydroxy-2-(3-hydroxypropyl)isoindol-1-one is sourced from PubChem (CID 4693508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).