1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione

C15H16ClNO3 — CID 166447000

IUPAC1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione
SMILESCC(=O)CCC1(C)C(=O)CN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H16ClNO3/c1-10(18)7-8-15(2)13(19)9-17(14(15)20)12-5-3-11(16)4-6-12/h3-6H,7-9H2,1-2H3
InChIKeyJHLLAPNCCZAXLT-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.63
Rot. Bonds4

About 1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione

1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione (PubChem CID 166447000) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione
PubChem CID166447000
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione
SMILESCC(=O)CCC1(C)C(=O)CN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H16ClNO3/c1-10(18)7-8-15(2)13(19)9-17(14(15)20)12-5-3-11(16)4-6-12/h3-6H,7-9H2,1-2H3
InChIKeyJHLLAPNCCZAXLT-UHFFFAOYSA-N
XLogP2.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-N-(4-chlorophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 3603561
N-(4-chlorophenyl)-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 12263851
1-[2-[4-(4-Chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,3-diethylpyrrolidine-2,5-dione
CID 56661673
1-[2-[4-(4-Chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-ethyl-3-methylpyrrolidine-2,5-dione
CID 127032066
(5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione
CID 91123322
1-(4-Chlorophenyl)pyrrolidine-2,4-dione
CID 79515714
(5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione
CID 90730954
5-Tert-butyl-1-(4-chloro-2-fluorophenyl)pyrrolidin-2-one
CID 67953099
4-Acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione
CID 90802136
4-Acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione
CID 90881965
4-Acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione
CID 91010526
(5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione
CID 91458456

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione (CID 166447000) is 1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione is CC(=O)CCC1(C)C(=O)CN(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione?
The InChIKey is JHLLAPNCCZAXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-10(18)7-8-15(2)13(19)9-17(14(15)20)12-5-3-11(16)4-6-12/h3-6H,7-9H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione?
1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione has a molecular weight of 293.75 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-methyl-3-(3-oxobutyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 166447000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).