4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

C25H17BrN2O3 — CID 108619052

IUPAC4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCc1cccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(C#N)cc2)c1
InChIInChI=1S/C25H17BrN2O3/c1-15-3-2-4-18(13-15)22-21(23(29)17-7-9-19(26)10-8-17)24(30)25(31)28(22)20-11-5-16(14-27)6-12-20/h2-13,22,29H,1H3/b23-21-
InChIKeyZHLRUUYDUSWPCD-LNVKXUELSA-N
MW473.33 g/mol
LogP5.26
Rot. Bonds3

About 4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108619052) has the molecular formula C25H17BrN2O3 and a molecular weight of 473.33 g/mol. Its IUPAC name is 4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108619052
Molecular FormulaC25H17BrN2O3
Molecular Weight473.33 g/mol
Exact Mass472.04
IUPAC Name4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCc1cccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(C#N)cc2)c1
InChIInChI=1S/C25H17BrN2O3/c1-15-3-2-4-18(13-15)22-21(23(29)17-7-9-19(26)10-8-17)24(30)25(31)28(22)20-11-5-16(14-27)6-12-20/h2-13,22,29H,1H3/b23-21-
InChIKeyZHLRUUYDUSWPCD-LNVKXUELSA-N
XLogP5.26
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile 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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108714365
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618530
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618791
4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670615
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98166707
propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108713756
4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671543
4-[(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
CID 108639457
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 4051380
5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4315797
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618618
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682340

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108619052) is 4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is Cc1cccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is ZHLRUUYDUSWPCD-LNVKXUELSA-N. The full InChI is InChI=1S/C25H17BrN2O3/c1-15-3-2-4-18(13-15)22-21(23(29)17-7-9-19(26)10-8-17)24(30)25(31)28(22)20-11-5-16(14-27)6-12-20/h2-13,22,29H,1H3/b23-21-.
What are the key properties of 4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 473.33 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108619052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).