3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate

C22H19ClNO7- — CID 6969628

IUPAC3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)[O-])c(OC)c1
InChIInChI=1S/C22H20ClNO7/c1-30-14-7-8-15(16(11-14)31-2)19-18(20(27)12-3-5-13(23)6-4-12)21(28)22(29)24(19)10-9-17(25)26/h3-8,11,19,27H,9-10H2,1-2H3,(H,25,26)/p-1/t19-/m1/s1
InChIKeyAFGBLPIBNJGTLI-LJQANCHMSA-M
MW444.85 g/mol
LogP1.92
Rot. Bonds7

About 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate

3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate (PubChem CID 6969628) has the molecular formula C22H19ClNO7- and a molecular weight of 444.85 g/mol. Its IUPAC name is 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Name3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate
PubChem CID6969628
Molecular FormulaC22H19ClNO7-
Molecular Weight444.85 g/mol
Exact Mass444.09
IUPAC Name3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)[O-])c(OC)c1
InChIInChI=1S/C22H20ClNO7/c1-30-14-7-8-15(16(11-14)31-2)19-18(20(27)12-3-5-13(23)6-4-12)21(28)22(29)24(19)10-9-17(25)26/h3-8,11,19,27H,9-10H2,1-2H3,(H,25,26)/p-1/t19-/m1/s1
InChIKeyAFGBLPIBNJGTLI-LJQANCHMSA-M
XLogP1.92
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate 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

6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 3133191
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 5442713
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 5322378
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione
CID 1078379
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28557699
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5443989
4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443443
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496584
3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 1130628
(4E,5R)-5-(2,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98378017
6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 5322349
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 1206390

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate?
The IUPAC name of 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate (CID 6969628) is 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate?
The canonical SMILES for 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate is COc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)[O-])c(OC)c1.
What is the InChIKey of 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate?
The InChIKey is AFGBLPIBNJGTLI-LJQANCHMSA-M. The full InChI is InChI=1S/C22H20ClNO7/c1-30-14-7-8-15(16(11-14)31-2)19-18(20(27)12-3-5-13(23)6-4-12)21(28)22(29)24(19)10-9-17(25)26/h3-8,11,19,27H,9-10H2,1-2H3,(H,25,26)/p-1/t19-/m1/s1.
What are the key properties of 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate?
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate has a molecular weight of 444.85 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 6969628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).