3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one

C19H25NO5 — CID 51138457

IUPAC3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OCC)cc1
InChIInChI=1S/C19H25NO5/c1-4-24-12-6-11-20-17(16(13(3)21)18(22)19(20)23)14-7-9-15(10-8-14)25-5-2/h7-10,17,22H,4-6,11-12H2,1-3H3
InChIKeyBLNWEFBQTTWORY-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.80
Rot. Bonds9

About 3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one

3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 51138457) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID51138457
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OCC)cc1
InChIInChI=1S/C19H25NO5/c1-4-24-12-6-11-20-17(16(13(3)21)18(22)19(20)23)14-7-9-15(10-8-14)25-5-2/h7-10,17,22H,4-6,11-12H2,1-3H3
InChIKeyBLNWEFBQTTWORY-UHFFFAOYSA-N
XLogP2.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
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-1-(3-ethoxypropyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 51051756
(2S)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 95247228
(2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 95166845
2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 46949380
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one
CID 108635843
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione
CID 95167370
4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 875512
2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108635790
2-(4-ethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 102565230
3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 3584977
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 95167356
3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 2875928

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one (CID 51138457) is 3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one is CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OCC)cc1.
What is the InChIKey of 3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is BLNWEFBQTTWORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-4-24-12-6-11-20-17(16(13(3)21)18(22)19(20)23)14-7-9-15(10-8-14)25-5-2/h7-10,17,22H,4-6,11-12H2,1-3H3.
What are the key properties of 3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one?
3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 347.41 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 51138457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).