1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C25H20BrNO5 — CID 3378065

IUPAC1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccccc2)cc(Br)c1O
InChIInChI=1S/C25H20BrNO5/c1-32-19-13-17(12-18(26)23(19)29)21-20(22(28)16-10-6-3-7-11-16)24(30)25(31)27(21)14-15-8-4-2-5-9-15/h2-13,21,28-29H,14H2,1H3
InChIKeyUYZNBENXBULKPY-UHFFFAOYSA-N
MW494.34 g/mol
LogP4.79
Rot. Bonds5

About 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3378065) has the molecular formula C25H20BrNO5 and a molecular weight of 494.34 g/mol. Its IUPAC name is 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3378065
Molecular FormulaC25H20BrNO5
Molecular Weight494.34 g/mol
Exact Mass493.05
IUPAC Name1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccccc2)cc(Br)c1O
InChIInChI=1S/C25H20BrNO5/c1-32-19-13-17(12-18(26)23(19)29)21-20(22(28)16-10-6-3-7-11-16)24(30)25(31)27(21)14-15-8-4-2-5-9-15/h2-13,21,28-29H,14H2,1H3
InChIKeyUYZNBENXBULKPY-UHFFFAOYSA-N
XLogP4.79
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3390964
(4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 98327182
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3347590
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3378055
1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3395239
(4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98382650
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 4919233
(4E,5R)-1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98511997
(4Z)-1-benzyl-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5290910
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3555270
1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3381383
1-benzyl-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 5207950

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 3378065) is 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccccc2)cc(Br)c1O.
What is the InChIKey of 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is UYZNBENXBULKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO5/c1-32-19-13-17(12-18(26)23(19)29)21-20(22(28)16-10-6-3-7-11-16)24(30)25(31)27(21)14-15-8-4-2-5-9-15/h2-13,21,28-29H,14H2,1H3.
What are the key properties of 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 494.34 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3378065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).