3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid

C21H18ClNO6 — CID 1130628

IUPAC3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESCOc1ccccc1[C@H]1C(=C(O)c2ccc(Cl)cc2)C(=O)C(=O)N1CCC(=O)O
InChIInChI=1S/C21H18ClNO6/c1-29-15-5-3-2-4-14(15)18-17(19(26)12-6-8-13(22)9-7-12)20(27)21(28)23(18)11-10-16(24)25/h2-9,18,26H,10-11H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyZFSGCLNBYDDIPV-SFHVURJKSA-N
MW415.83 g/mol
LogP3.24
Rot. Bonds6

About 3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid

3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid (PubChem CID 1130628) has the molecular formula C21H18ClNO6 and a molecular weight of 415.83 g/mol. Its IUPAC name is 3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
PubChem CID1130628
Molecular FormulaC21H18ClNO6
Molecular Weight415.83 g/mol
Exact Mass415.08
IUPAC Name3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESCOc1ccccc1[C@H]1C(=C(O)c2ccc(Cl)cc2)C(=O)C(=O)N1CCC(=O)O
InChIInChI=1S/C21H18ClNO6/c1-29-15-5-3-2-4-14(15)18-17(19(26)12-6-8-13(22)9-7-12)20(27)21(28)23(18)11-10-16(24)25/h2-9,18,26H,10-11H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyZFSGCLNBYDDIPV-SFHVURJKSA-N
XLogP3.24
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 53.24
H-Bond Donors ≤ 52
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 3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid 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-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614751
4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5346761
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98387757
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 1206390
6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 3133191
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606380
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 126476669
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 1125618
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 3798708
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5299922
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate
CID 6969628
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108614986

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid (CID 1130628) is 3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid is COc1ccccc1[C@H]1C(=C(O)c2ccc(Cl)cc2)C(=O)C(=O)N1CCC(=O)O.
What is the InChIKey of 3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
The InChIKey is ZFSGCLNBYDDIPV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClNO6/c1-29-15-5-3-2-4-14(15)18-17(19(26)12-6-8-13(22)9-7-12)20(27)21(28)23(18)11-10-16(24)25/h2-9,18,26H,10-11H2,1H3,(H,24,25)/t18-/m0/s1.
What are the key properties of 3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid has a molecular weight of 415.83 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 1130628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).