(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione

C21H17Cl4NO4 — CID 108644206

IUPAC(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)cc(Cl)c2OC)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl4NO4/c1-3-6-26-17(10-4-5-13(23)14(24)7-10)16(19(28)21(26)29)18(27)12-8-11(22)9-15(25)20(12)30-2/h4-5,7-9,17,27H,3,6H2,1-2H3/b18-16+
InChIKeyYJQNVGHTSRWGNX-FBMGVBCBSA-N
MW489.18 g/mol
LogP6.14
Rot. Bonds5

About (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108644206) has the molecular formula C21H17Cl4NO4 and a molecular weight of 489.18 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108644206
Molecular FormulaC21H17Cl4NO4
Molecular Weight489.18 g/mol
Exact Mass486.99
IUPAC Name(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)cc(Cl)c2OC)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl4NO4/c1-3-6-26-17(10-4-5-13(23)14(24)7-10)16(19(28)21(26)29)18(27)12-8-11(22)9-15(25)20(12)30-2/h4-5,7-9,17,27H,3,6H2,1-2H3/b18-16+
InChIKeyYJQNVGHTSRWGNX-FBMGVBCBSA-N
XLogP6.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.18
LogP ≤ 56.14
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)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108643387
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644186
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108695373
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644209
(4E)-1-butyl-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620751
(4Z)-5-(3,4-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108644213
(4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108644270
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108648588
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108615270
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649513
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644218
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580712

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione (CID 108644206) is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)cc(Cl)c2OC)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is YJQNVGHTSRWGNX-FBMGVBCBSA-N. The full InChI is InChI=1S/C21H17Cl4NO4/c1-3-6-26-17(10-4-5-13(23)14(24)7-10)16(19(28)21(26)29)18(27)12-8-11(22)9-15(25)20(12)30-2/h4-5,7-9,17,27H,3,6H2,1-2H3/b18-16+.
What are the key properties of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 489.18 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108644206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).