3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one

C18H23NO6 — CID 3151228

IUPAC3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H23NO6/c1-11(20)15-16(12-6-7-13(24-3)14(10-12)25-4)19(8-5-9-23-2)18(22)17(15)21/h6-7,10,16,21H,5,8-9H2,1-4H3
InChIKeyOCRJIPVFDAEIMJ-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.02
Rot. Bonds8

About 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one

3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one (PubChem CID 3151228) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
PubChem CID3151228
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H23NO6/c1-11(20)15-16(12-6-7-13(24-3)14(10-12)25-4)19(8-5-9-23-2)18(22)17(15)21/h6-7,10,16,21H,5,8-9H2,1-4H3
InChIKeyOCRJIPVFDAEIMJ-UHFFFAOYSA-N
XLogP2.02
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 778013
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 7098587
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 1153281
4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)-3-propanoyl-2H-pyrrol-5-one
CID 108693363
2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 7082644
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7082647
2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 4866278
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 648095
2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile
CID 3157561
3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3327717
2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3147569
(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7394845

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one (CID 3151228) is 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one?
The InChIKey is OCRJIPVFDAEIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-11(20)15-16(12-6-7-13(24-3)14(10-12)25-4)19(8-5-9-23-2)18(22)17(15)21/h6-7,10,16,21H,5,8-9H2,1-4H3.
What are the key properties of 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one?
3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one has a molecular weight of 349.38 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3151228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).