4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile

C24H28N2O2 — CID 22712519

IUPAC4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile
SMILESN#Cc1ccc(CCCN2C(=O)CCC2CCC(O)Cc2ccccc2)cc1
InChIInChI=1S/C24H28N2O2/c25-18-21-10-8-19(9-11-21)7-4-16-26-22(13-15-24(26)28)12-14-23(27)17-20-5-2-1-3-6-20/h1-3,5-6,8-11,22-23,27H,4,7,12-17H2
InChIKeyWGVTVAQXBSHSQR-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.87
Rot. Bonds9

About 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile

4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile (PubChem CID 22712519) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile
PubChem CID22712519
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile
SMILESN#Cc1ccc(CCCN2C(=O)CCC2CCC(O)Cc2ccccc2)cc1
InChIInChI=1S/C24H28N2O2/c25-18-21-10-8-19(9-11-21)7-4-16-26-22(13-15-24(26)28)12-14-23(27)17-20-5-2-1-3-6-20/h1-3,5-6,8-11,22-23,27H,4,7,12-17H2
InChIKeyWGVTVAQXBSHSQR-UHFFFAOYSA-N
XLogP3.87
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile?
The IUPAC name of 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile (CID 22712519) is 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile?
The canonical SMILES for 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile is N#Cc1ccc(CCCN2C(=O)CCC2CCC(O)Cc2ccccc2)cc1.
What is the InChIKey of 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile?
The InChIKey is WGVTVAQXBSHSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c25-18-21-10-8-19(9-11-21)7-4-16-26-22(13-15-24(26)28)12-14-23(27)17-20-5-2-1-3-6-20/h1-3,5-6,8-11,22-23,27H,4,7,12-17H2.
What are the key properties of 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile?
4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile has a molecular weight of 376.50 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 22712519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).