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

C23H25NO5 — CID 3154117

IUPAC1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2Cc2ccccc2)ccc1O
InChIInChI=1S/C23H25NO5/c1-23(2,3)21(27)18-19(15-10-11-16(25)17(12-15)29-4)24(22(28)20(18)26)13-14-8-6-5-7-9-14/h5-12,19,25-26H,13H2,1-4H3
InChIKeyOJPPNVZAWJCEPA-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.91
Rot. Bonds5

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

1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3154117) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID3154117
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2Cc2ccccc2)ccc1O
InChIInChI=1S/C23H25NO5/c1-23(2,3)21(27)18-19(15-10-11-16(25)17(12-15)29-4)24(22(28)20(18)26)13-14-8-6-5-7-9-14/h5-12,19,25-26H,13H2,1-4H3
InChIKeyOJPPNVZAWJCEPA-UHFFFAOYSA-N
XLogP3.91
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one (CID 3154117) is 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2Cc2ccccc2)ccc1O.
What is the InChIKey of 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is OJPPNVZAWJCEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-23(2,3)21(27)18-19(15-10-11-16(25)17(12-15)29-4)24(22(28)20(18)26)13-14-8-6-5-7-9-14/h5-12,19,25-26H,13H2,1-4H3.
What are the key properties of 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 395.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3154117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).