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

C20H18ClNO5 — CID 5442713

IUPAC(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C)c(OC)c1
InChIInChI=1S/C20H18ClNO5/c1-22-17(14-9-8-13(26-2)10-15(14)27-3)16(19(24)20(22)25)18(23)11-4-6-12(21)7-5-11/h4-10,17,23H,1-3H3/b18-16+/t17-/m1/s1
InChIKeyIJHHDAHYUDWAKV-GROYHEBESA-N
MW387.82 g/mol
LogP3.41
Rot. Bonds4

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

(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione (PubChem CID 5442713) has the molecular formula C20H18ClNO5 and a molecular weight of 387.82 g/mol. Its IUPAC name is (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione
PubChem CID5442713
Molecular FormulaC20H18ClNO5
Molecular Weight387.82 g/mol
Exact Mass387.09
IUPAC Name(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C)c(OC)c1
InChIInChI=1S/C20H18ClNO5/c1-22-17(14-9-8-13(26-2)10-15(14)27-3)16(19(24)20(22)25)18(23)11-4-6-12(21)7-5-11/h4-10,17,23H,1-3H3/b18-16+/t17-/m1/s1
InChIKeyIJHHDAHYUDWAKV-GROYHEBESA-N
XLogP3.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 5322378
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoate
CID 6969628
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione
CID 1078379
6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 3133191
4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 4671636
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28557699
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5443989
(4E)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 23739745
5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 2888952
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496584
(4Z)-1-benzyl-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5290910
(4E,5R)-5-(2,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98378017

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione (CID 5442713) is (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione is COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C)c(OC)c1.
What is the InChIKey of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione?
The InChIKey is IJHHDAHYUDWAKV-GROYHEBESA-N. The full InChI is InChI=1S/C20H18ClNO5/c1-22-17(14-9-8-13(26-2)10-15(14)27-3)16(19(24)20(22)25)18(23)11-4-6-12(21)7-5-11/h4-10,17,23H,1-3H3/b18-16+/t17-/m1/s1.
What are the key properties of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione?
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione has a molecular weight of 387.82 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 5442713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).