(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione

C25H28BrNO4 — CID 108620894

IUPAC(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H28BrNO4/c1-6-13-27-21(15-7-10-17(11-8-15)25(2,3)4)20(23(29)24(27)30)22(28)16-9-12-19(31-5)18(26)14-16/h7-12,14,21,28H,6,13H2,1-5H3/b22-20-
InChIKeyPAWQRRATGJLAQF-XDOYNYLZSA-N
MW486.41 g/mol
LogP5.59
Rot. Bonds5

About (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108620894) has the molecular formula C25H28BrNO4 and a molecular weight of 486.41 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108620894
Molecular FormulaC25H28BrNO4
Molecular Weight486.41 g/mol
Exact Mass485.12
IUPAC Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H28BrNO4/c1-6-13-27-21(15-7-10-17(11-8-15)25(2,3)4)20(23(29)24(27)30)22(28)16-9-12-19(31-5)18(26)14-16/h7-12,14,21,28H,6,13H2,1-5H3/b22-20-
InChIKeyPAWQRRATGJLAQF-XDOYNYLZSA-N
XLogP5.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
CID 108691503
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634979
(4Z)-1-butyl-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)pyrrolidine-2,3-dione
CID 108620741
(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
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108636784
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108664192
(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108620860
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
CID 108718757
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108620856
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108620813
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108617490

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione (CID 108620894) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is PAWQRRATGJLAQF-XDOYNYLZSA-N. The full InChI is InChI=1S/C25H28BrNO4/c1-6-13-27-21(15-7-10-17(11-8-15)25(2,3)4)20(23(29)24(27)30)22(28)16-9-12-19(31-5)18(26)14-16/h7-12,14,21,28H,6,13H2,1-5H3/b22-20-.
What are the key properties of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 486.41 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108620894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).