3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C20H20N2O4 — CID 3141401

IUPAC3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C20H20N2O4/c1-3-26-16-8-6-15(7-9-16)18-17(13(2)23)19(24)20(25)22(18)12-14-5-4-10-21-11-14/h4-11,18,24H,3,12H2,1-2H3
InChIKeyOFOBASGNIHZMAG-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.96
Rot. Bonds6

About 3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 3141401) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
PubChem CID3141401
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C20H20N2O4/c1-3-26-16-8-6-15(7-9-16)18-17(13(2)23)19(24)20(25)22(18)12-14-5-4-10-21-11-14/h4-11,18,24H,3,12H2,1-2H3
InChIKeyOFOBASGNIHZMAG-UHFFFAOYSA-N
XLogP2.96
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 3141401) is 3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is CCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)cc1.
What is the InChIKey of 3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is OFOBASGNIHZMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-26-16-8-6-15(7-9-16)18-17(13(2)23)19(24)20(25)22(18)12-14-5-4-10-21-11-14/h4-11,18,24H,3,12H2,1-2H3.
What are the key properties of 3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 352.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3141401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).