3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one

C16H19NO3 — CID 22335708

IUPAC3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one
SMILESCCCC1C(C(C)=O)=C(O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H19NO3/c1-3-7-13-14(11(2)18)15(19)16(20)17(13)10-12-8-5-4-6-9-12/h4-6,8-9,13,19H,3,7,10H2,1-2H3
InChIKeyDVFWGGMLPAFOSG-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.60
Rot. Bonds5

About 3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one

3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one (PubChem CID 22335708) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one
PubChem CID22335708
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one
SMILESCCCC1C(C(C)=O)=C(O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H19NO3/c1-3-7-13-14(11(2)18)15(19)16(20)17(13)10-12-8-5-4-6-9-12/h4-6,8-9,13,19H,3,7,10H2,1-2H3
InChIKeyDVFWGGMLPAFOSG-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-1-benzyl-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 22725660
3-acetyl-1-benzyl-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 3151830
3-acetyl-1-benzyl-2-(2,4-dichlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 10134094
3-acetyl-4-hydroxy-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 10177458
3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 649635
(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 699369
3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 2875928
(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7386685
1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108640971
4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one
CID 68895332
4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-pentyl-3-phenyl-2H-pyrrol-5-one
CID 177477097
(2R)-3-acetyl-2-(2-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one
CID 7387591

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one (CID 22335708) is 3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one is CCCC1C(C(C)=O)=C(O)C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one?
The InChIKey is DVFWGGMLPAFOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-7-13-14(11(2)18)15(19)16(20)17(13)10-12-8-5-4-6-9-12/h4-6,8-9,13,19H,3,7,10H2,1-2H3.
What are the key properties of 3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one?
3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one has a molecular weight of 273.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-benzyl-4-hydroxy-2-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 22335708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).