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

C17H19NO5 — CID 2881297

IUPAC3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CC2CCCO2)C1c1ccc(O)cc1
InChIInChI=1S/C17H19NO5/c1-10(19)14-15(11-4-6-12(20)7-5-11)18(17(22)16(14)21)9-13-3-2-8-23-13/h4-7,13,15,20-21H,2-3,8-9H2,1H3
InChIKeyPQOOTEIRYZYTSD-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.86
Rot. Bonds4

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

3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one (PubChem CID 2881297) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
PubChem CID2881297
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CC2CCCO2)C1c1ccc(O)cc1
InChIInChI=1S/C17H19NO5/c1-10(19)14-15(11-4-6-12(20)7-5-11)18(17(22)16(14)21)9-13-3-2-8-23-13/h4-7,13,15,20-21H,2-3,8-9H2,1H3
InChIKeyPQOOTEIRYZYTSD-UHFFFAOYSA-N
XLogP1.86
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one (CID 2881297) is 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CC2CCCO2)C1c1ccc(O)cc1.
What is the InChIKey of 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is PQOOTEIRYZYTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-10(19)14-15(11-4-6-12(20)7-5-11)18(17(22)16(14)21)9-13-3-2-8-23-13/h4-7,13,15,20-21H,2-3,8-9H2,1H3.
What are the key properties of 3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 317.34 g/mol, XLogP of 1.86, 4 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-(oxolan-2-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2881297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).