4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid

C23H23ClN2O5 — CID 2891496

IUPAC4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCN(C)c1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)O)cc1
InChIInChI=1S/C23H23ClN2O5/c1-25(2)17-11-7-14(8-12-17)20-19(21(29)15-5-9-16(24)10-6-15)22(30)23(31)26(20)13-3-4-18(27)28/h5-12,20,29H,3-4,13H2,1-2H3,(H,27,28)
InChIKeyUWWXYVKOZCBVOW-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.69
Rot. Bonds7

About 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid

4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 2891496) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID2891496
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Name4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCN(C)c1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)O)cc1
InChIInChI=1S/C23H23ClN2O5/c1-25(2)17-11-7-14(8-12-17)20-19(21(29)15-5-9-16(24)10-6-15)22(30)23(31)26(20)13-3-4-18(27)28/h5-12,20,29H,3-4,13H2,1-2H3,(H,27,28)
InChIKeyUWWXYVKOZCBVOW-UHFFFAOYSA-N
XLogP3.69
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic 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

4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 28629042
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-hexadecylpyrrolidine-2,3-dione
CID 98382758
4-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 40644559
6-[(2R,3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98377367
6-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 6614976
4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 73217743
4-[(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5349101
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108615713
6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98378645
2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 6977895
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108615958
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 1206392

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid (CID 2891496) is 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid is CN(C)c1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)O)cc1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is UWWXYVKOZCBVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-25(2)17-11-7-14(8-12-17)20-19(21(29)15-5-9-16(24)10-6-15)22(30)23(31)26(20)13-3-4-18(27)28/h5-12,20,29H,3-4,13H2,1-2H3,(H,27,28).
What are the key properties of 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid has a molecular weight of 442.90 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 2891496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).