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

C22H22BrNO4 — CID 6122871

IUPAC(4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1ccc(Br)cc1
InChIInChI=1S/C22H22BrNO4/c1-13-4-5-14(2)17(12-13)20(25)18-19(15-6-8-16(23)9-7-15)24(10-11-28-3)22(27)21(18)26/h4-9,12,19,25H,10-11H2,1-3H3/b20-18+
InChIKeySFVCBNYGYACBJK-CZIZESTLSA-N
MW444.33 g/mol
LogP4.13
Rot. Bonds5

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

(4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 6122871) has the molecular formula C22H22BrNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is (4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID6122871
Molecular FormulaC22H22BrNO4
Molecular Weight444.33 g/mol
Exact Mass443.07
IUPAC Name(4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1ccc(Br)cc1
InChIInChI=1S/C22H22BrNO4/c1-13-4-5-14(2)17(12-13)20(25)18-19(15-6-8-16(23)9-7-15)24(10-11-28-3)22(27)21(18)26/h4-9,12,19,25H,10-11H2,1-3H3/b20-18+
InChIKeySFVCBNYGYACBJK-CZIZESTLSA-N
XLogP4.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.13
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

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4711285
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6122970
(4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6267397
(4E)-5-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6123053
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612828
5-(4-bromophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3702036
2-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4115570
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618356
(4E)-5-(4-bromophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6065003
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643674
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98378908
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108641107

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 6122871) is (4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1ccc(Br)cc1.
What is the InChIKey of (4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is SFVCBNYGYACBJK-CZIZESTLSA-N. The full InChI is InChI=1S/C22H22BrNO4/c1-13-4-5-14(2)17(12-13)20(25)18-19(15-6-8-16(23)9-7-15)24(10-11-28-3)22(27)21(18)26/h4-9,12,19,25H,10-11H2,1-3H3/b20-18+.
What are the key properties of (4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 444.33 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6122871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).