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

C16H19NO5 — CID 3151222

IUPAC3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1
InChIInChI=1S/C16H19NO5/c1-10(18)13-14(11-4-6-12(19)7-5-11)17(8-3-9-22-2)16(21)15(13)20/h4-7,14,19-20H,3,8-9H2,1-2H3
InChIKeyGEQBHEMPBZLWJP-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.71
Rot. Bonds6

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

3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one (PubChem CID 3151222) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
PubChem CID3151222
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1
InChIInChI=1S/C16H19NO5/c1-10(18)13-14(11-4-6-12(19)7-5-11)17(8-3-9-22-2)16(21)15(13)20/h4-7,14,19-20H,3,8-9H2,1-2H3
InChIKeyGEQBHEMPBZLWJP-UHFFFAOYSA-N
XLogP1.71
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one (CID 3151222) is 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1.
What is the InChIKey of 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one?
The InChIKey is GEQBHEMPBZLWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-10(18)13-14(11-4-6-12(19)7-5-11)17(8-3-9-22-2)16(21)15(13)20/h4-7,14,19-20H,3,8-9H2,1-2H3.
What are the key properties of 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one has a molecular weight of 305.33 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3151222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).