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

C21H21NO6 — CID 666893

IUPAC3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H21NO6/c1-12(23)18-19(13-8-9-16(27-3)17(10-13)28-4)22(21(25)20(18)24)14-6-5-7-15(11-14)26-2/h5-11,19,24H,1-4H3
InChIKeyWAGVEUNGBJXODD-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.20
Rot. Bonds6

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

3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 666893) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID666893
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H21NO6/c1-12(23)18-19(13-8-9-16(27-3)17(10-13)28-4)22(21(25)20(18)24)14-6-5-7-15(11-14)26-2/h5-11,19,24H,1-4H3
InChIKeyWAGVEUNGBJXODD-UHFFFAOYSA-N
XLogP3.20
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.20
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-(3-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one (CID 666893) is 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one is COc1cccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is WAGVEUNGBJXODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-12(23)18-19(13-8-9-16(27-3)17(10-13)28-4)22(21(25)20(18)24)14-6-5-7-15(11-14)26-2/h5-11,19,24H,1-4H3.
What are the key properties of 3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one?
3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 383.40 g/mol, XLogP of 3.20, 6 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-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 666893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).