4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

C27H34ClN3O3 — CID 4645063

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1cccnc1
InChIInChI=1S/C27H34ClN3O3/c1-3-5-15-30(16-6-4-2)17-8-18-31-24(21-9-7-14-29-19-21)23(26(33)27(31)34)25(32)20-10-12-22(28)13-11-20/h7,9-14,19,24,32H,3-6,8,15-18H2,1-2H3
InChIKeyOTSCKNRTASYKPF-UHFFFAOYSA-N
MW484.04 g/mol
LogP5.45
Rot. Bonds12

About 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 4645063) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID4645063
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1cccnc1
InChIInChI=1S/C27H34ClN3O3/c1-3-5-15-30(16-6-4-2)17-8-18-31-24(21-9-7-14-29-19-21)23(26(33)27(31)34)25(32)20-10-12-22(28)13-11-20/h7,9-14,19,24,32H,3-6,8,15-18H2,1-2H3
InChIKeyOTSCKNRTASYKPF-UHFFFAOYSA-N
XLogP5.45
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 55.45
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 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 17038341
1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 3333712
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 2926319
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4291210
(4Z)-1-butyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631359
5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 4162384
2-[(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-diethylazanium
CID 7381824
(4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]pyrrolidine-2,3-dione
CID 6088968
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4041144
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631512
(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98409913
(5R)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 7409274

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 4645063) is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1cccnc1.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is OTSCKNRTASYKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-3-5-15-30(16-6-4-2)17-8-18-31-24(21-9-7-14-29-19-21)23(26(33)27(31)34)25(32)20-10-12-22(28)13-11-20/h7,9-14,19,24,32H,3-6,8,15-18H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 484.04 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4645063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).