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

C18H23NO5 — CID 660503

IUPAC3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)cc1OC
InChIInChI=1S/C18H23NO5/c1-5-6-9-19-16(15(11(2)20)17(21)18(19)22)13-8-7-12(23-3)10-14(13)24-4/h7-8,10,16,21H,5-6,9H2,1-4H3
InChIKeyHTQKSKYLRZBAIN-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.79
Rot. Bonds7

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

3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 660503) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID660503
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)cc1OC
InChIInChI=1S/C18H23NO5/c1-5-6-9-19-16(15(11(2)20)17(21)18(19)22)13-8-7-12(23-3)10-14(13)24-4/h7-8,10,16,21H,5-6,9H2,1-4H3
InChIKeyHTQKSKYLRZBAIN-UHFFFAOYSA-N
XLogP2.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 660503) is 3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)cc1OC.
What is the InChIKey of 3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is HTQKSKYLRZBAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-5-6-9-19-16(15(11(2)20)17(21)18(19)22)13-8-7-12(23-3)10-14(13)24-4/h7-8,10,16,21H,5-6,9H2,1-4H3.
What are the key properties of 3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 333.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 660503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).