(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C24H19BrN2O3 — CID 108629652

IUPAC(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2cccnc2)c1C
InChIInChI=1S/C24H19BrN2O3/c1-14-5-3-7-19(15(14)2)27-21(17-6-4-12-26-13-17)20(23(29)24(27)30)22(28)16-8-10-18(25)11-9-16/h3-13,21,28H,1-2H3/b22-20+
InChIKeyOVBAKIMGZWVBDU-LSDHQDQOSA-N
MW463.33 g/mol
LogP5.09
Rot. Bonds3

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108629652) has the molecular formula C24H19BrN2O3 and a molecular weight of 463.33 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108629652
Molecular FormulaC24H19BrN2O3
Molecular Weight463.33 g/mol
Exact Mass462.06
IUPAC Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2cccnc2)c1C
InChIInChI=1S/C24H19BrN2O3/c1-14-5-3-7-19(15(14)2)27-21(17-6-4-12-26-13-17)20(23(29)24(27)30)22(28)16-8-10-18(25)11-9-16/h3-13,21,28H,1-2H3/b22-20+
InChIKeyOVBAKIMGZWVBDU-LSDHQDQOSA-N
XLogP5.09
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 55.09
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 (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-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

(4E)-4-[hydroxy(phenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630405
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629668
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629738
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629669
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591710
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590835
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629670
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591693
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40793640
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629568
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630447
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630412

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108629652) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2cccnc2)c1C.
What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is OVBAKIMGZWVBDU-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H19BrN2O3/c1-14-5-3-7-19(15(14)2)27-21(17-6-4-12-26-13-17)20(23(29)24(27)30)22(28)16-8-10-18(25)11-9-16/h3-13,21,28H,1-2H3/b22-20+.
What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 463.33 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108629652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).