(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione

C25H19Cl2NO4 — CID 108597937

IUPAC(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1ccccc1
InChIInChI=1S/C25H19Cl2NO4/c1-32-20-10-6-5-9-17(20)14-28-22(15-7-3-2-4-8-15)21(24(30)25(28)31)23(29)16-11-12-18(26)19(27)13-16/h2-13,22,29H,14H2,1H3/b23-21-
InChIKeyZPIIHJLOQXVWEM-LNVKXUELSA-N
MW468.34 g/mol
LogP5.62
Rot. Bonds5

About (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione

(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108597937) has the molecular formula C25H19Cl2NO4 and a molecular weight of 468.34 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
PubChem CID108597937
Molecular FormulaC25H19Cl2NO4
Molecular Weight468.34 g/mol
Exact Mass467.07
IUPAC Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1ccccc1
InChIInChI=1S/C25H19Cl2NO4/c1-32-20-10-6-5-9-17(20)14-28-22(15-7-3-2-4-8-15)21(24(30)25(28)31)23(29)16-11-12-18(26)19(27)13-16/h2-13,22,29H,14H2,1H3/b23-21-
InChIKeyZPIIHJLOQXVWEM-LNVKXUELSA-N
XLogP5.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.34
LogP ≤ 55.62
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-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590891
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609157
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108694694
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720273
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597913
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606340
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606367
(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108717318
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597939
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108694735
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597960
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583888

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione (CID 108597937) is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione is COc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1ccccc1.
What is the InChIKey of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is ZPIIHJLOQXVWEM-LNVKXUELSA-N. The full InChI is InChI=1S/C25H19Cl2NO4/c1-32-20-10-6-5-9-17(20)14-28-22(15-7-3-2-4-8-15)21(24(30)25(28)31)23(29)16-11-12-18(26)19(27)13-16/h2-13,22,29H,14H2,1H3/b23-21-.
What are the key properties of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 468.34 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108597937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).