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

C20H19NO5 — CID 3667990

IUPAC3-acetyl-1-benzyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2Cc2ccccc2)ccc1O
InChIInChI=1S/C20H19NO5/c1-12(22)17-18(14-8-9-15(23)16(10-14)26-2)21(20(25)19(17)24)11-13-6-4-3-5-7-13/h3-10,18,23-24H,11H2,1-2H3
InChIKeyABQMACZUPRQPCZ-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.89
Rot. Bonds5

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

3-acetyl-1-benzyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3667990) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-acetyl-1-benzyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-benzyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID3667990
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name3-acetyl-1-benzyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2Cc2ccccc2)ccc1O
InChIInChI=1S/C20H19NO5/c1-12(22)17-18(14-8-9-15(23)16(10-14)26-2)21(20(25)19(17)24)11-13-6-4-3-5-7-13/h3-10,18,23-24H,11H2,1-2H3
InChIKeyABQMACZUPRQPCZ-UHFFFAOYSA-N
XLogP2.89
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-benzyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-benzyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one (CID 3667990) is 3-acetyl-1-benzyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-benzyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-benzyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(C)=O)=C(O)C(=O)N2Cc2ccccc2)ccc1O.
What is the InChIKey of 3-acetyl-1-benzyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is ABQMACZUPRQPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-12(22)17-18(14-8-9-15(23)16(10-14)26-2)21(20(25)19(17)24)11-13-6-4-3-5-7-13/h3-10,18,23-24H,11H2,1-2H3.
What are the key properties of 3-acetyl-1-benzyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
3-acetyl-1-benzyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 353.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-benzyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3667990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).