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

C17H19NO4 — CID 59367481

IUPAC(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one
SMILESCC(=O)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C17H19NO4/c1-10-4-6-13(7-5-10)15-14(12(3)20)16(21)17(22)18(15)9-8-11(2)19/h4-7,15,21H,8-9H2,1-3H3/t15-/m1/s1
InChIKeyFTRKHOGGIUKBJM-OAHLLOKOSA-N
MW301.34 g/mol
LogP2.26
Rot. Bonds5

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

(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one (PubChem CID 59367481) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one
PubChem CID59367481
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one
SMILESCC(=O)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C17H19NO4/c1-10-4-6-13(7-5-10)15-14(12(3)20)16(21)17(22)18(15)9-8-11(2)19/h4-7,15,21H,8-9H2,1-3H3/t15-/m1/s1
InChIKeyFTRKHOGGIUKBJM-OAHLLOKOSA-N
XLogP2.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one (CID 59367481) is (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one is CC(=O)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C)cc1.
What is the InChIKey of (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one?
The InChIKey is FTRKHOGGIUKBJM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19NO4/c1-10-4-6-13(7-5-10)15-14(12(3)20)16(21)17(22)18(15)9-8-11(2)19/h4-7,15,21H,8-9H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one?
(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one has a molecular weight of 301.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one is sourced from PubChem (CID 59367481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).