(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C26H29FN2O6 — CID 6618292

IUPAC(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
InChIInChI=1S/C26H29FN2O6/c1-33-20-9-6-18(16-21(20)34-2)23-22(24(30)17-4-7-19(27)8-5-17)25(31)26(32)29(23)11-3-10-28-12-14-35-15-13-28/h4-9,16,23,30H,3,10-15H2,1-2H3/b24-22-
InChIKeyUXWVDTSMEKILPX-GYHWCHFESA-N
MW484.52 g/mol
LogP2.99
Rot. Bonds8

About (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6618292) has the molecular formula C26H29FN2O6 and a molecular weight of 484.52 g/mol. Its IUPAC name is (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID6618292
Molecular FormulaC26H29FN2O6
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
InChIInChI=1S/C26H29FN2O6/c1-33-20-9-6-18(16-21(20)34-2)23-22(24(30)17-4-7-19(27)8-5-17)25(31)26(32)29(23)11-3-10-28-12-14-35-15-13-28/h4-9,16,23,30H,3,10-15H2,1-2H3/b24-22-
InChIKeyUXWVDTSMEKILPX-GYHWCHFESA-N
XLogP2.99
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 52.99
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'}

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Related Compounds

(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10296260
1-Dibutylcarbamoylmethyl-4-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10673644
1-Dibutylcarbamoylmethyl-4-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
CID 11027946
(4E)-5-(3,4-dimethoxyphenyl)-4-(1-hydroxyethylidene)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 652689
4-acetyl-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 660301
5-(4-(allyloxy)phenyl)-1-(3-(dimethylamino)propyl)-4-(4-fluorobenzoyl)-3-hydroxy-1H-pyrrol-2(5H)-one
CID 5389383
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 5389582
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-[3-(morpholin-4-yl)propyl]pyrrolidine-2,3-dione
CID 5919084
N-(3,4-Dimethoxy-benzyl)-2,6-difluoro-N-(2-morpholin-4-yl-ethyl)-benzamide
CID 6603602
(2R,3R,4S)-4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid
CID 10298764
4-(4-Ethoxy-3-methyl-benzoyl)-5-(4-fluoro-phenyl)-3-hydroxy-1-(3-morpholin-4-yl-propyl)-1,5-dihydro-pyrrol-2-one
CID 23731784
3-[(3,4-Dimethoxyphenyl)(piperidin-1-YL)methyl]-1-[(furan-2-YL)methyl]-4-hydroxy-6-methyl-1,2-dihydropyridin-2-one
CID 54703807

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 6618292) is (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC.
What is the InChIKey of (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is UXWVDTSMEKILPX-GYHWCHFESA-N. The full InChI is InChI=1S/C26H29FN2O6/c1-33-20-9-6-18(16-21(20)34-2)23-22(24(30)17-4-7-19(27)8-5-17)25(31)26(32)29(23)11-3-10-28-12-14-35-15-13-28/h4-9,16,23,30H,3,10-15H2,1-2H3/b24-22-.
What are the key properties of (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 484.52 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6618292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).