(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione

C24H26BrNO5 — CID 108615284

IUPAC(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)c(C)c2)C1c1cccc(OC)c1OC
InChIInChI=1S/C24H26BrNO5/c1-5-6-12-26-20(16-8-7-9-18(30-3)23(16)31-4)19(22(28)24(26)29)21(27)15-10-11-17(25)14(2)13-15/h7-11,13,20,27H,5-6,12H2,1-4H3/b21-19+
InChIKeyWPIRJRWEIJRHDE-XUTLUUPISA-N
MW488.38 g/mol
LogP5.00
Rot. Bonds7

About (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108615284) has the molecular formula C24H26BrNO5 and a molecular weight of 488.38 g/mol. Its IUPAC name is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108615284
Molecular FormulaC24H26BrNO5
Molecular Weight488.38 g/mol
Exact Mass487.10
IUPAC Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)c(C)c2)C1c1cccc(OC)c1OC
InChIInChI=1S/C24H26BrNO5/c1-5-6-12-26-20(16-8-7-9-18(30-3)23(16)31-4)19(22(28)24(26)29)21(27)15-10-11-17(25)14(2)13-15/h7-11,13,20,27H,5-6,12H2,1-4H3/b21-19+
InChIKeyWPIRJRWEIJRHDE-XUTLUUPISA-N
XLogP5.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 55.00
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

(4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 44866231
(4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 44862665
2-[2-(2,3-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4758485
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pentylpyrrolidine-2,3-dione
CID 108645953
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614815
(4E)-5-(2,3-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580448
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 28819076
(4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652098
(4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108615310
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621517
4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 3822899
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637541

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione (CID 108615284) is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)c(C)c2)C1c1cccc(OC)c1OC.
What is the InChIKey of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is WPIRJRWEIJRHDE-XUTLUUPISA-N. The full InChI is InChI=1S/C24H26BrNO5/c1-5-6-12-26-20(16-8-7-9-18(30-3)23(16)31-4)19(22(28)24(26)29)21(27)15-10-11-17(25)14(2)13-15/h7-11,13,20,27H,5-6,12H2,1-4H3/b21-19+.
What are the key properties of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 488.38 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108615284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).