(4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione

C21H18Cl2FNO4 — CID 108644270

IUPAC(4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18Cl2FNO4/c1-3-8-25-18(11-4-6-14(22)15(23)9-11)17(20(27)21(25)28)19(26)13-10-12(24)5-7-16(13)29-2/h4-7,9-10,18,26H,3,8H2,1-2H3/b19-17+
InChIKeyYLSKPFUVGJDDHZ-HTXNQAPBSA-N
MW438.28 g/mol
LogP4.97
Rot. Bonds5

About (4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione

(4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108644270) has the molecular formula C21H18Cl2FNO4 and a molecular weight of 438.28 g/mol. Its IUPAC name is (4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
PubChem CID108644270
Molecular FormulaC21H18Cl2FNO4
Molecular Weight438.28 g/mol
Exact Mass437.06
IUPAC Name(4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18Cl2FNO4/c1-3-8-25-18(11-4-6-14(22)15(23)9-11)17(20(27)21(25)28)19(26)13-10-12(24)5-7-16(13)29-2/h4-7,9-10,18,26H,3,8H2,1-2H3/b19-17+
InChIKeyYLSKPFUVGJDDHZ-HTXNQAPBSA-N
XLogP4.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.97
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)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644186
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664109
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644209
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108620657
(4Z)-5-(3,4-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108644213
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644218
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621420
(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664022
(4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108695350
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione
CID 108648994
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108641526
(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634897

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione (CID 108644270) is (4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
The InChIKey is YLSKPFUVGJDDHZ-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H18Cl2FNO4/c1-3-8-25-18(11-4-6-14(22)15(23)9-11)17(20(27)21(25)28)19(26)13-10-12(24)5-7-16(13)29-2/h4-7,9-10,18,26H,3,8H2,1-2H3/b19-17+.
What are the key properties of (4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
(4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 438.28 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108644270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).