(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one

C18H23NO3 — CID 7386685

IUPAC(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
SMILESCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C18H23NO3/c1-3-4-5-9-12-19-16(14-10-7-6-8-11-14)15(13(2)20)17(21)18(19)22/h6-8,10-11,16,21H,3-5,9,12H2,1-2H3/t16-/m0/s1
InChIKeyIAOSQPWOMMQOPG-INIZCTEOSA-N
MW301.39 g/mol
LogP3.55
Rot. Bonds7

About (2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one

(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one (PubChem CID 7386685) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
PubChem CID7386685
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
SMILESCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C18H23NO3/c1-3-4-5-9-12-19-16(14-10-7-6-8-11-14)15(13(2)20)17(21)18(19)22/h6-8,10-11,16,21H,3-5,9,12H2,1-2H3/t16-/m0/s1
InChIKeyIAOSQPWOMMQOPG-INIZCTEOSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 2875928
(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 7385645
3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 2868300
11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid
CID 28843390
(2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 95166845
3-acetyl-4-hydroxy-1-octyl-2-pyridin-3-yl-2H-pyrrol-5-one
CID 3589786
3-acetyl-1-(2-aminoethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 583186
3-acetyl-4-hydroxy-1-octyl-2-pyridin-2-yl-2H-pyrrol-5-one
CID 4302366
(2R)-3-acetyl-1-hexyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 6998255
(2R)-3-acetyl-2-(2-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one
CID 7387591
2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 6957021
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 949695

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one (CID 7386685) is (2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one is CCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The InChIKey is IAOSQPWOMMQOPG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-4-5-9-12-19-16(14-10-7-6-8-11-14)15(13(2)20)17(21)18(19)22/h6-8,10-11,16,21H,3-5,9,12H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one has a molecular weight of 301.39 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 7386685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).