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

C16H19NO6 — CID 653922

IUPAC3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCO)c(OC)c1
InChIInChI=1S/C16H19NO6/c1-9(19)13-14(17(6-7-18)16(21)15(13)20)11-5-4-10(22-2)8-12(11)23-3/h4-5,8,14,18,20H,6-7H2,1-3H3
InChIKeyBVRGBANQXXGHTI-UHFFFAOYSA-N
MW321.33 g/mol
LogP0.98
Rot. Bonds6

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

3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one (PubChem CID 653922) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
PubChem CID653922
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCO)c(OC)c1
InChIInChI=1S/C16H19NO6/c1-9(19)13-14(17(6-7-18)16(21)15(13)20)11-5-4-10(22-2)8-12(11)23-3/h4-5,8,14,18,20H,6-7H2,1-3H3
InChIKeyBVRGBANQXXGHTI-UHFFFAOYSA-N
XLogP0.98
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one (CID 653922) is 3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCO)c(OC)c1.
What is the InChIKey of 3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
The InChIKey is BVRGBANQXXGHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-9(19)13-14(17(6-7-18)16(21)15(13)20)11-5-4-10(22-2)8-12(11)23-3/h4-5,8,14,18,20H,6-7H2,1-3H3.
What are the key properties of 3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one has a molecular weight of 321.33 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 653922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).