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

C17H21NO6 — CID 652689

IUPAC3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H21NO6/c1-10(19)14-15(18(7-8-22-2)17(21)16(14)20)11-5-6-12(23-3)13(9-11)24-4/h5-6,9,15,20H,7-8H2,1-4H3
InChIKeyPRCHFZRFFXGVHA-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.63
Rot. Bonds7

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

3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (PubChem CID 652689) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
PubChem CID652689
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H21NO6/c1-10(19)14-15(18(7-8-22-2)17(21)16(14)20)11-5-6-12(23-3)13(9-11)24-4/h5-6,9,15,20H,7-8H2,1-4H3
InChIKeyPRCHFZRFFXGVHA-UHFFFAOYSA-N
XLogP1.63
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (CID 652689) is 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one is COCCN1C(=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-(2-methoxyethyl)-2H-pyrrol-5-one?
The InChIKey is PRCHFZRFFXGVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-10(19)14-15(18(7-8-22-2)17(21)16(14)20)11-5-6-12(23-3)13(9-11)24-4/h5-6,9,15,20H,7-8H2,1-4H3.
What are the key properties of 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one has a molecular weight of 335.36 g/mol, XLogP of 1.63, 7 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-(2-methoxyethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 652689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).