3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one

C16H19NO6 — CID 3157547

IUPAC3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCOC(CN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1)OC
InChIInChI=1S/C16H19NO6/c1-9(18)13-14(10-4-6-11(19)7-5-10)17(16(21)15(13)20)8-12(22-2)23-3/h4-7,12,14,19-20H,8H2,1-3H3
InChIKeyUFYPRWXVIHWJKR-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.30
Rot. Bonds6

About 3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one

3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 3157547) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
PubChem CID3157547
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCOC(CN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1)OC
InChIInChI=1S/C16H19NO6/c1-9(18)13-14(10-4-6-11(19)7-5-10)17(16(21)15(13)20)8-12(22-2)23-3/h4-7,12,14,19-20H,8H2,1-3H3
InChIKeyUFYPRWXVIHWJKR-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one (CID 3157547) is 3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one is COC(CN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1)OC.
What is the InChIKey of 3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The InChIKey is UFYPRWXVIHWJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-9(18)13-14(10-4-6-11(19)7-5-10)17(16(21)15(13)20)8-12(22-2)23-3/h4-7,12,14,19-20H,8H2,1-3H3.
What are the key properties of 3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one has a molecular weight of 321.33 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3157547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).