(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C26H22ClNO4 — CID 108583371

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(CN2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C26H22ClNO4/c1-15-3-4-16(2)19(13-15)14-28-23(17-7-11-21(29)12-8-17)22(25(31)26(28)32)24(30)18-5-9-20(27)10-6-18/h3-13,23,29-30H,14H2,1-2H3/b24-22+
InChIKeyQVDNJUAHHOMWBR-ZNTNEXAZSA-N
MW447.92 g/mol
LogP5.28
Rot. Bonds4

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108583371) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108583371
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(CN2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C26H22ClNO4/c1-15-3-4-16(2)19(13-15)14-28-23(17-7-11-21(29)12-8-17)22(25(31)26(28)32)24(30)18-5-9-20(27)10-6-18/h3-13,23,29-30H,14H2,1-2H3/b24-22+
InChIKeyQVDNJUAHHOMWBR-ZNTNEXAZSA-N
XLogP5.28
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.28
H-Bond Donors ≤ 52
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)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583362
(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583384
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583333
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583406
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583395
(4Z)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108719591
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583399
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108617771
(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(4-chlorophenyl)methyl]pyrrolidine-2,3-dione
CID 6236425
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023692
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583332
(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594413

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108583371) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(CN2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccc(O)cc2)c1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is QVDNJUAHHOMWBR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22ClNO4/c1-15-3-4-16(2)19(13-15)14-28-23(17-7-11-21(29)12-8-17)22(25(31)26(28)32)24(30)18-5-9-20(27)10-6-18/h3-13,23,29-30H,14H2,1-2H3/b24-22+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 447.92 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108583371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).