(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione

C26H22BrNO4 — CID 108594835

IUPAC(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cccc(C)c2)cc1
InChIInChI=1S/C26H22BrNO4/c1-3-32-21-13-9-17(10-14-21)23-22(24(29)18-7-11-19(27)12-8-18)25(30)26(31)28(23)20-6-4-5-16(2)15-20/h4-15,23,29H,3H2,1-2H3/b24-22+
InChIKeyPCPUZBMTSKYBOT-ZNTNEXAZSA-N
MW492.37 g/mol
LogP5.78
Rot. Bonds5

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108594835) has the molecular formula C26H22BrNO4 and a molecular weight of 492.37 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108594835
Molecular FormulaC26H22BrNO4
Molecular Weight492.37 g/mol
Exact Mass491.07
IUPAC Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cccc(C)c2)cc1
InChIInChI=1S/C26H22BrNO4/c1-3-32-21-13-9-17(10-14-21)23-22(24(29)18-7-11-19(27)12-8-18)25(30)26(31)28(23)20-6-4-5-16(2)15-20/h4-15,23,29H,3H2,1-2H3/b24-22+
InChIKeyPCPUZBMTSKYBOT-ZNTNEXAZSA-N
XLogP5.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.78
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

(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594808
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594850
(4E)-1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675062
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768
5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3779345
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108580901
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583721
(4Z)-1-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 44825114
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674431
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618717
1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3626285
(4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 5292690

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108594835) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cccc(C)c2)cc1.
What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is PCPUZBMTSKYBOT-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22BrNO4/c1-3-32-21-13-9-17(10-14-21)23-22(24(29)18-7-11-19(27)12-8-18)25(30)26(31)28(23)20-6-4-5-16(2)15-20/h4-15,23,29H,3H2,1-2H3/b24-22+.
What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 492.37 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108594835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).