(2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one

C16H19ClN2O4 — CID 7120354

IUPAC(2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O4/c1-10(21)13-14(11-2-4-12(17)5-3-11)19(16(23)15(13)22)8-6-18-7-9-20/h2-5,14,18,20,22H,6-9H2,1H3/t14-/m0/s1
InChIKeyZURLNRFTIBCXEX-AWEZNQCLSA-N
MW338.79 g/mol
LogP1.21
Rot. Bonds7

About (2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one

(2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one (PubChem CID 7120354) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is (2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
PubChem CID7120354
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name(2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O4/c1-10(21)13-14(11-2-4-12(17)5-3-11)19(16(23)15(13)22)8-6-18-7-9-20/h2-5,14,18,20,22H,6-9H2,1H3/t14-/m0/s1
InChIKeyZURLNRFTIBCXEX-AWEZNQCLSA-N
XLogP1.21
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
CID 4078446
(2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
CID 7272361
3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
CID 3149600
3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 3259665
3-acetyl-1-(2-aminoethyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 43859707
(2R)-3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 839106
3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 3149595
(2R)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one
CID 767338
3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 2868300
(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 7385645
methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 92823353
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 17037973

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one (CID 7120354) is (2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one?
The InChIKey is ZURLNRFTIBCXEX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-10(21)13-14(11-2-4-12(17)5-3-11)19(16(23)15(13)22)8-6-18-7-9-20/h2-5,14,18,20,22H,6-9H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one?
(2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one has a molecular weight of 338.79 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one is sourced from PubChem (CID 7120354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).