3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one

C15H16BrNO4 — CID 3753764

IUPAC3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(Br)cc1
InChIInChI=1S/C15H16BrNO4/c1-9(18)12-13(10-3-5-11(16)6-4-10)17(7-8-21-2)15(20)14(12)19/h3-6,13,19H,7-8H2,1-2H3
InChIKeyIBSGLTOEHWMFCK-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.38
Rot. Bonds5

About 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one

3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (PubChem CID 3753764) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
PubChem CID3753764
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(Br)cc1
InChIInChI=1S/C15H16BrNO4/c1-9(18)12-13(10-3-5-11(16)6-4-10)17(7-8-21-2)15(20)14(12)19/h3-6,13,19H,7-8H2,1-2H3
InChIKeyIBSGLTOEHWMFCK-UHFFFAOYSA-N
XLogP2.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (CID 3753764) is 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one is COCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(Br)cc1.
What is the InChIKey of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
The InChIKey is IBSGLTOEHWMFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-9(18)12-13(10-3-5-11(16)6-4-10)17(7-8-21-2)15(20)14(12)19/h3-6,13,19H,7-8H2,1-2H3.
What are the key properties of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?
3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one has a molecular weight of 354.20 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3753764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).