(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione

C23H24BrNO5 — CID 108615148

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24BrNO5/c1-4-5-12-25-20(15-8-11-17(29-2)18(13-15)30-3)19(22(27)23(25)28)21(26)14-6-9-16(24)10-7-14/h6-11,13,20,26H,4-5,12H2,1-3H3/b21-19-
InChIKeyNCYFMGPQBOBBEE-VZCXRCSSSA-N
MW474.35 g/mol
LogP4.69
Rot. Bonds7

About (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108615148) has the molecular formula C23H24BrNO5 and a molecular weight of 474.35 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108615148
Molecular FormulaC23H24BrNO5
Molecular Weight474.35 g/mol
Exact Mass473.08
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24BrNO5/c1-4-5-12-25-20(15-8-11-17(29-2)18(13-15)30-3)19(22(27)23(25)28)21(26)14-6-9-16(24)10-7-14/h6-11,13,20,26H,4-5,12H2,1-3H3/b21-19-
InChIKeyNCYFMGPQBOBBEE-VZCXRCSSSA-N
XLogP4.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.69
H-Bond Donors ≤ 51
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 (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)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

(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 98329531
6-[(2R,3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98321903
(4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108615173
(5S)-5-(3,4-dimethoxyphenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7008291
(4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98320898
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione
CID 6250731
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44655534
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 51855524
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
CID 3561397
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664018
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6289820
1-[3-(dibutylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3592174

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione (CID 108615148) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NCYFMGPQBOBBEE-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H24BrNO5/c1-4-5-12-25-20(15-8-11-17(29-2)18(13-15)30-3)19(22(27)23(25)28)21(26)14-6-9-16(24)10-7-14/h6-11,13,20,26H,4-5,12H2,1-3H3/b21-19-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 474.35 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108615148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).