(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

C25H28BrNO5 — CID 108636121

IUPAC(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(OCCC)cc1
InChIInChI=1S/C25H28BrNO5/c1-4-6-13-27-22(16-7-10-18(11-8-16)32-14-5-2)21(24(29)25(27)30)23(28)17-9-12-20(31-3)19(26)15-17/h7-12,15,22,28H,4-6,13-14H2,1-3H3/b23-21-
InChIKeyGMNTZZDEHBKICO-LNVKXUELSA-N
MW502.41 g/mol
LogP5.47
Rot. Bonds9

About (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108636121) has the molecular formula C25H28BrNO5 and a molecular weight of 502.41 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108636121
Molecular FormulaC25H28BrNO5
Molecular Weight502.41 g/mol
Exact Mass501.12
IUPAC Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(OCCC)cc1
InChIInChI=1S/C25H28BrNO5/c1-4-6-13-27-22(16-7-10-18(11-8-16)32-14-5-2)21(24(29)25(27)30)23(28)17-9-12-20(31-3)19(26)15-17/h7-12,15,22,28H,4-6,13-14H2,1-3H3/b23-21-
InChIKeyGMNTZZDEHBKICO-LNVKXUELSA-N
XLogP5.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 55.47
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)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612765
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664018
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595560
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108664192
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635685
(4E)-1-butyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664391
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108617490
(4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636109
(4Z)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612779
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585798
(4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636068
(4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649776

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 108636121) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(OCCC)cc1.
What is the InChIKey of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is GMNTZZDEHBKICO-LNVKXUELSA-N. The full InChI is InChI=1S/C25H28BrNO5/c1-4-6-13-27-22(16-7-10-18(11-8-16)32-14-5-2)21(24(29)25(27)30)23(28)17-9-12-20(31-3)19(26)15-17/h7-12,15,22,28H,4-6,13-14H2,1-3H3/b23-21-.
What are the key properties of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 502.41 g/mol, XLogP of 5.47, 9 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-butyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108636121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).