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

C23H25NO6 — CID 3145968

IUPAC3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(C)=O)C2c2ccccc2OC)cc1OC
InChIInChI=1S/C23H25NO6/c1-14(25)20-21(16-7-5-6-8-17(16)28-2)24(23(27)22(20)26)12-11-15-9-10-18(29-3)19(13-15)30-4/h5-10,13,21,26H,11-12H2,1-4H3
InChIKeyRKJYFCLGVBFNHA-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.24
Rot. Bonds8

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

3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3145968) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID3145968
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(C)=O)C2c2ccccc2OC)cc1OC
InChIInChI=1S/C23H25NO6/c1-14(25)20-21(16-7-5-6-8-17(16)28-2)24(23(27)22(20)26)12-11-15-9-10-18(29-3)19(13-15)30-4/h5-10,13,21,26H,11-12H2,1-4H3
InChIKeyRKJYFCLGVBFNHA-UHFFFAOYSA-N
XLogP3.24
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one (CID 3145968) is 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one is COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)C2c2ccccc2OC)cc1OC.
What is the InChIKey of 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is RKJYFCLGVBFNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-14(25)20-21(16-7-5-6-8-17(16)28-2)24(23(27)22(20)26)12-11-15-9-10-18(29-3)19(13-15)30-4/h5-10,13,21,26H,11-12H2,1-4H3.
What are the key properties of 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one?
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 411.45 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3145968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).