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

C23H25NO4 — CID 5067132

IUPAC1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C23H25NO4/c1-23(2,3)21(26)18-19(16-10-12-17(28-4)13-11-16)24(22(27)20(18)25)14-15-8-6-5-7-9-15/h5-13,19,25H,14H2,1-4H3
InChIKeyIYKDZZQXRJJLTA-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.21
Rot. Bonds5

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

1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 5067132) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID5067132
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C23H25NO4/c1-23(2,3)21(26)18-19(16-10-12-17(28-4)13-11-16)24(22(27)20(18)25)14-15-8-6-5-7-9-15/h5-13,19,25H,14H2,1-4H3
InChIKeyIYKDZZQXRJJLTA-UHFFFAOYSA-N
XLogP4.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one (CID 5067132) is 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is IYKDZZQXRJJLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-23(2,3)21(26)18-19(16-10-12-17(28-4)13-11-16)24(22(27)20(18)25)14-15-8-6-5-7-9-15/h5-13,19,25H,14H2,1-4H3.
What are the key properties of 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?
1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 379.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 5067132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).