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

C26H22ClNO4 — CID 108577348

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C26H22ClNO4/c1-3-16-10-12-20(13-11-16)28-23(17-6-5-9-21(15-17)32-2)22(25(30)26(28)31)24(29)18-7-4-8-19(27)14-18/h4-15,23,29H,3H2,1-2H3/b24-22-
InChIKeyYYAJXQRDFLKPQG-GYHWCHFESA-N
MW447.92 g/mol
LogP5.54
Rot. Bonds5

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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108577348) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108577348
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C26H22ClNO4/c1-3-16-10-12-20(13-11-16)28-23(17-6-5-9-21(15-17)32-2)22(25(30)26(28)31)24(29)18-7-4-8-19(27)14-18/h4-15,23,29H,3H2,1-2H3/b24-22-
InChIKeyYYAJXQRDFLKPQG-GYHWCHFESA-N
XLogP5.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.54
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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108699071
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108649208
2-[4-[(3Z)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666703
(4E)-1-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666971
(4E)-1-(3,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108682867
2-[4-[(3Z)-2-(4-ethylphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108683559
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108596216
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577340
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577325
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710244
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108576186
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577343

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108577348) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2cccc(OC)c2)cc1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YYAJXQRDFLKPQG-GYHWCHFESA-N. The full InChI is InChI=1S/C26H22ClNO4/c1-3-16-10-12-20(13-11-16)28-23(17-6-5-9-21(15-17)32-2)22(25(30)26(28)31)24(29)18-7-4-8-19(27)14-18/h4-15,23,29H,3H2,1-2H3/b24-22-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 447.92 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108577348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).