(4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione

C22H21Cl2NO4 — CID 108644200

IUPAC(4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC)c2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H21Cl2NO4/c1-3-10-25-19(13-8-9-16(23)17(24)12-13)18(21(27)22(25)28)20(26)14-6-5-7-15(11-14)29-4-2/h5-9,11-12,19,26H,3-4,10H2,1-2H3/b20-18-
InChIKeyGHLHVVOCGPAJJL-ZZEZOPTASA-N
MW434.32 g/mol
LogP5.22
Rot. Bonds6

About (4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione

(4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108644200) has the molecular formula C22H21Cl2NO4 and a molecular weight of 434.32 g/mol. Its IUPAC name is (4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
PubChem CID108644200
Molecular FormulaC22H21Cl2NO4
Molecular Weight434.32 g/mol
Exact Mass433.08
IUPAC Name(4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC)c2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H21Cl2NO4/c1-3-10-25-19(13-8-9-16(23)17(24)12-13)18(21(27)22(25)28)20(26)14-6-5-7-15(11-14)29-4-2/h5-9,11-12,19,26H,3-4,10H2,1-2H3/b20-18-
InChIKeyGHLHVVOCGPAJJL-ZZEZOPTASA-N
XLogP5.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.32
LogP ≤ 55.22
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)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
CID 108644201
1-benzyl-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3397829
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108644202
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641459
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108664906
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664456
(4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635663
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636809
(4E)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 44867535
(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171428
(5R)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40928344
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644218

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione (CID 108644200) is (4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC)c2)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
The InChIKey is GHLHVVOCGPAJJL-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H21Cl2NO4/c1-3-10-25-19(13-8-9-16(23)17(24)12-13)18(21(27)22(25)28)20(26)14-6-5-7-15(11-14)29-4-2/h5-9,11-12,19,26H,3-4,10H2,1-2H3/b20-18-.
What are the key properties of (4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
(4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 434.32 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3,4-dichlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108644200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).