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

C26H22BrNO4 — CID 108576014

IUPAC(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)ccc2C)cc1
InChIInChI=1S/C26H22BrNO4/c1-15-4-5-16(2)21(14-15)28-23(17-8-12-20(32-3)13-9-17)22(25(30)26(28)31)24(29)18-6-10-19(27)11-7-18/h4-14,23,29H,1-3H3/b24-22+
InChIKeyRCMIWOMBOFBGGJ-ZNTNEXAZSA-N
MW492.37 g/mol
LogP5.70
Rot. Bonds4

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

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108576014) has the molecular formula C26H22BrNO4 and a molecular weight of 492.37 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108576014
Molecular FormulaC26H22BrNO4
Molecular Weight492.37 g/mol
Exact Mass491.07
IUPAC Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)ccc2C)cc1
InChIInChI=1S/C26H22BrNO4/c1-15-4-5-16(2)21(14-15)28-23(17-8-12-20(32-3)13-9-17)22(25(30)26(28)31)24(29)18-6-10-19(27)11-7-18/h4-14,23,29H,1-3H3/b24-22+
InChIKeyRCMIWOMBOFBGGJ-ZNTNEXAZSA-N
XLogP5.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.70
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)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576021
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576042
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576292
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576025
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575983
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579244
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377511
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575840
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576241
(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576277
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577583
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638715

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108576014) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)ccc2C)cc1.
What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is RCMIWOMBOFBGGJ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22BrNO4/c1-15-4-5-16(2)21(14-15)28-23(17-8-12-20(32-3)13-9-17)22(25(30)26(28)31)24(29)18-6-10-19(27)11-7-18/h4-14,23,29H,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 492.37 g/mol, XLogP of 5.70, 4 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]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108576014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).