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

C22H22ClNO6 — CID 108641103

IUPAC(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)ccc2OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO6/c1-28-11-10-24-19(13-4-6-14(23)7-5-13)18(21(26)22(24)27)20(25)16-12-15(29-2)8-9-17(16)30-3/h4-9,12,19,25H,10-11H2,1-3H3/b20-18+
InChIKeyJCDBERUFELAYSJ-CZIZESTLSA-N
MW431.87 g/mol
LogP3.43
Rot. Bonds7

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

(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108641103) has the molecular formula C22H22ClNO6 and a molecular weight of 431.87 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108641103
Molecular FormulaC22H22ClNO6
Molecular Weight431.87 g/mol
Exact Mass431.11
IUPAC Name(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)ccc2OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO6/c1-28-11-10-24-19(13-4-6-14(23)7-5-13)18(21(26)22(24)27)20(25)16-12-15(29-2)8-9-17(16)30-3/h4-9,12,19,25H,10-11H2,1-3H3/b20-18+
InChIKeyJCDBERUFELAYSJ-CZIZESTLSA-N
XLogP3.43
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108641397
(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108694867
(4E,5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98322225
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108641526
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643675
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580746
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108694763
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586114
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108620665
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643674
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612541
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108641107

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108641103) is (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)ccc2OC)C1c1ccc(Cl)cc1.
What is the InChIKey of (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is JCDBERUFELAYSJ-CZIZESTLSA-N. The full InChI is InChI=1S/C22H22ClNO6/c1-28-11-10-24-19(13-4-6-14(23)7-5-13)18(21(26)22(24)27)20(25)16-12-15(29-2)8-9-17(16)30-3/h4-9,12,19,25H,10-11H2,1-3H3/b20-18+.
What are the key properties of (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 431.87 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108641103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).