3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one

C16H19ClN2O3 — CID 646462

IUPAC3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O3/c1-10(20)13-14(11-4-6-12(17)7-5-11)19(9-8-18(2)3)16(22)15(13)21/h4-7,14,21H,8-9H2,1-3H3
InChIKeyKBTUFFYQUCWPRJ-UHFFFAOYSA-N
MW322.79 g/mol
LogP2.19
Rot. Bonds5

About 3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one

3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 646462) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
PubChem CID646462
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O3/c1-10(20)13-14(11-4-6-12(17)7-5-11)19(9-8-18(2)3)16(22)15(13)21/h4-7,14,21H,8-9H2,1-3H3
InChIKeyKBTUFFYQUCWPRJ-UHFFFAOYSA-N
XLogP2.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.19
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-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one (CID 646462) is 3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1.
What is the InChIKey of 3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is KBTUFFYQUCWPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-10(20)13-14(11-4-6-12(17)7-5-11)19(9-8-18(2)3)16(22)15(13)21/h4-7,14,21H,8-9H2,1-3H3.
What are the key properties of 3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one?
3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 322.79 g/mol, XLogP of 2.19, 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-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 646462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).