3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one

C17H21NO3 — CID 22335718

IUPAC3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1CC(C)C
InChIInChI=1S/C17H21NO3/c1-10(2)9-14-15(12(4)19)16(20)17(21)18(14)13-7-5-11(3)6-8-13/h5-8,10,14,20H,9H2,1-4H3
InChIKeyQCNIYNISILMOIH-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.16
Rot. Bonds4

About 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one

3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one (PubChem CID 22335718) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one
PubChem CID22335718
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1CC(C)C
InChIInChI=1S/C17H21NO3/c1-10(2)9-14-15(12(4)19)16(20)17(21)18(14)13-7-5-11(3)6-8-13/h5-8,10,14,20H,9H2,1-4H3
InChIKeyQCNIYNISILMOIH-UHFFFAOYSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one (CID 22335718) is 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1CC(C)C.
What is the InChIKey of 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one?
The InChIKey is QCNIYNISILMOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-10(2)9-14-15(12(4)19)16(20)17(21)18(14)13-7-5-11(3)6-8-13/h5-8,10,14,20H,9H2,1-4H3.
What are the key properties of 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one has a molecular weight of 287.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 22335718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).