4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione

C19H16BrNO5 — CID 91896469

IUPAC4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(C(C)=O)C(=O)C(=O)N2c2ccc(Br)cc2)ccc1O
InChIInChI=1S/C19H16BrNO5/c1-10(22)16-17(11-3-8-14(23)15(9-11)26-2)21(19(25)18(16)24)13-6-4-12(20)5-7-13/h3-9,16-17,23H,1-2H3
InChIKeyYNBXACXDRXNNOR-UHFFFAOYSA-N
MW418.24 g/mol
LogP3.03
Rot. Bonds4

About 4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione

4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 91896469) has the molecular formula C19H16BrNO5 and a molecular weight of 418.24 g/mol. Its IUPAC name is 4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID91896469
Molecular FormulaC19H16BrNO5
Molecular Weight418.24 g/mol
Exact Mass417.02
IUPAC Name4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(C(C)=O)C(=O)C(=O)N2c2ccc(Br)cc2)ccc1O
InChIInChI=1S/C19H16BrNO5/c1-10(22)16-17(11-3-8-14(23)15(9-11)26-2)21(19(25)18(16)24)13-6-4-12(20)5-7-13/h3-9,16-17,23H,1-2H3
InChIKeyYNBXACXDRXNNOR-UHFFFAOYSA-N
XLogP3.03
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (CID 91896469) is 4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2C(C(C)=O)C(=O)C(=O)N2c2ccc(Br)cc2)ccc1O.
What is the InChIKey of 4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YNBXACXDRXNNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO5/c1-10(22)16-17(11-3-8-14(23)15(9-11)26-2)21(19(25)18(16)24)13-6-4-12(20)5-7-13/h3-9,16-17,23H,1-2H3.
What are the key properties of 4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?
4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 418.24 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(4-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91896469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).