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

C26H22ClNO4 — CID 108578797

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1cc(C)cc(C)c1
InChIInChI=1S/C26H22ClNO4/c1-15-12-16(2)14-19(13-15)28-23(20-6-4-5-7-21(20)32-3)22(25(30)26(28)31)24(29)17-8-10-18(27)11-9-17/h4-14,23,29H,1-3H3/b24-22+
InChIKeyQNTXJKGVALSVJR-ZNTNEXAZSA-N
MW447.92 g/mol
LogP5.59
Rot. Bonds4

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108578797) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108578797
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1cc(C)cc(C)c1
InChIInChI=1S/C26H22ClNO4/c1-15-12-16(2)14-19(13-15)28-23(20-6-4-5-7-21(20)32-3)22(25(30)26(28)31)24(29)17-8-10-18(27)11-9-17/h4-14,23,29H,1-3H3/b24-22+
InChIKeyQNTXJKGVALSVJR-ZNTNEXAZSA-N
XLogP5.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.59
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-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578794
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579402
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578833
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108667844
(4E)-1-(3,5-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578766
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108578862
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579396
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638178
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 2926132
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108667394
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702090
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108578890

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108578797) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1cc(C)cc(C)c1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is QNTXJKGVALSVJR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22ClNO4/c1-15-12-16(2)14-19(13-15)28-23(20-6-4-5-7-21(20)32-3)22(25(30)26(28)31)24(29)17-8-10-18(27)11-9-17/h4-14,23,29H,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 447.92 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108578797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).