(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione

C20H19BrN2O4 — CID 108634979

IUPAC(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccncc1
InChIInChI=1S/C20H19BrN2O4/c1-3-10-23-17(12-6-8-22-9-7-12)16(19(25)20(23)26)18(24)13-4-5-15(27-2)14(21)11-13/h4-9,11,17,24H,3,10H2,1-2H3/b18-16-
InChIKeyWWYYZHRVSODZOD-VLGSPTGOSA-N
MW431.29 g/mol
LogP3.68
Rot. Bonds5

About (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108634979) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108634979
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccncc1
InChIInChI=1S/C20H19BrN2O4/c1-3-10-23-17(12-6-8-22-9-7-12)16(19(25)20(23)26)18(24)13-4-5-15(27-2)14(21)11-13/h4-9,11,17,24H,3,10H2,1-2H3/b18-16-
InChIKeyWWYYZHRVSODZOD-VLGSPTGOSA-N
XLogP3.68
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.68
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'}

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Related Compounds

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634757
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620894
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634390
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108632065
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108636784
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664018
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636121
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108664192
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108617490
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
CID 108691503
(5R)-1-[2-(diethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1083245
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631466

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108634979) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccncc1.
What is the InChIKey of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is WWYYZHRVSODZOD-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-3-10-23-17(12-6-8-22-9-7-12)16(19(25)20(23)26)18(24)13-4-5-15(27-2)14(21)11-13/h4-9,11,17,24H,3,10H2,1-2H3/b18-16-.
What are the key properties of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 431.29 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108634979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).