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

C16H20N2O5 — CID 3259665

IUPAC3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCNCCO)C1c1cccc(O)c1
InChIInChI=1S/C16H20N2O5/c1-10(20)13-14(11-3-2-4-12(21)9-11)18(16(23)15(13)22)7-5-17-6-8-19/h2-4,9,14,17,19,21-22H,5-8H2,1H3
InChIKeyFXBHDNZISKSZPT-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.26
Rot. Bonds7

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

3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 3259665) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
PubChem CID3259665
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCNCCO)C1c1cccc(O)c1
InChIInChI=1S/C16H20N2O5/c1-10(20)13-14(11-3-2-4-12(21)9-11)18(16(23)15(13)22)7-5-17-6-8-19/h2-4,9,14,17,19,21-22H,5-8H2,1H3
InChIKeyFXBHDNZISKSZPT-UHFFFAOYSA-N
XLogP0.26
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 3149595
3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
CID 4078446
(2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
CID 7120354
(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
(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
(2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7306591
(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 51854887
2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6942304
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108648628
3-acetyl-1-(2-aminoethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 583186

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one (CID 3259665) is 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCNCCO)C1c1cccc(O)c1.
What is the InChIKey of 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
The InChIKey is FXBHDNZISKSZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10(20)13-14(11-3-2-4-12(21)9-11)18(16(23)15(13)22)7-5-17-6-8-19/h2-4,9,14,17,19,21-22H,5-8H2,1H3.
What are the key properties of 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one has a molecular weight of 320.35 g/mol, XLogP of 0.26, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3259665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).