4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

C20H17Cl2NO3 — CID 91447840

IUPAC4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCC(=O)C1C(=O)C(=O)N(CCc2ccccc2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2NO3/c1-12(24)17-18(14-7-8-15(21)16(22)11-14)23(20(26)19(17)25)10-9-13-5-3-2-4-6-13/h2-8,11,17-18H,9-10H2,1H3
InChIKeyAHXBCQKGTJQCOB-UHFFFAOYSA-N
MW390.27 g/mol
LogP3.89
Rot. Bonds5

About 4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 91447840) has the molecular formula C20H17Cl2NO3 and a molecular weight of 390.27 g/mol. Its IUPAC name is 4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID91447840
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Name4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCC(=O)C1C(=O)C(=O)N(CCc2ccccc2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2NO3/c1-12(24)17-18(14-7-8-15(21)16(22)11-14)23(20(26)19(17)25)10-9-13-5-3-2-4-6-13/h2-8,11,17-18H,9-10H2,1H3
InChIKeyAHXBCQKGTJQCOB-UHFFFAOYSA-N
XLogP3.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-acetyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidin-2-yl]benzoate
CID 123173786
4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 91070369
4-(1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 91896717
(5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 92945680
5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3403994
(3R,4R)-3-(3,4-dichlorophenyl)-2-(2-ethylbutyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 44591693
3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4751542
2-amino-3-benzyl-5-(3,4-dichlorophenyl)-6-methyl-6-(2-phenylethyl)-5H-pyrimidin-4-one
CID 44530186
cis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 96535343
(5S)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 41020176
(4E)-5-(3,4-dichlorophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 6195769
2-phenylethyl (6R)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 983274

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 91447840) is 4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is CC(=O)C1C(=O)C(=O)N(CCc2ccccc2)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is AHXBCQKGTJQCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3/c1-12(24)17-18(14-7-8-15(21)16(22)11-14)23(20(26)19(17)25)10-9-13-5-3-2-4-6-13/h2-8,11,17-18H,9-10H2,1H3.
What are the key properties of 4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 390.27 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91447840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).