4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione

C21H20BrNO4 — CID 91070369

IUPAC4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(CCN2C(=O)C(=O)C(C(C)=O)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H20BrNO4/c1-13(24)18-19(15-5-7-16(22)8-6-15)23(21(26)20(18)25)12-11-14-3-9-17(27-2)10-4-14/h3-10,18-19H,11-12H2,1-2H3
InChIKeyGMSVUTPVVMEOGT-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.36
Rot. Bonds6

About 4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione

4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione (PubChem CID 91070369) has the molecular formula C21H20BrNO4 and a molecular weight of 430.30 g/mol. Its IUPAC name is 4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
PubChem CID91070369
Molecular FormulaC21H20BrNO4
Molecular Weight430.30 g/mol
Exact Mass429.06
IUPAC Name4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(CCN2C(=O)C(=O)C(C(C)=O)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H20BrNO4/c1-13(24)18-19(15-5-7-16(22)8-6-15)23(21(26)20(18)25)12-11-14-3-9-17(27-2)10-4-14/h3-10,18-19H,11-12H2,1-2H3
InChIKeyGMSVUTPVVMEOGT-UHFFFAOYSA-N
XLogP3.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
2-[3-acetyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetonitrile
CID 4753231
4-acetyl-5-(3,4-dichlorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 91447840
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate
CID 4099420
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 4099421
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3403995
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719148
4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858916
3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4756985
4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-propanoyl-2H-pyrrol-5-one
CID 108689215
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
CID 108689213
1-[2-(dimethylamino)ethyl]-4-(2,5-dimethylbenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4115572

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione (CID 91070369) is 4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione is COc1ccc(CCN2C(=O)C(=O)C(C(C)=O)C2c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is GMSVUTPVVMEOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO4/c1-13(24)18-19(15-5-7-16(22)8-6-15)23(21(26)20(18)25)12-11-14-3-9-17(27-2)10-4-14/h3-10,18-19H,11-12H2,1-2H3.
What are the key properties of 4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?
4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 430.30 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91070369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).