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

C21H20ClNO5 — CID 15995580

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCO)cc1
InChIInChI=1S/C21H20ClNO5/c1-2-28-16-9-5-13(6-10-16)18-17(20(26)21(27)23(18)11-12-24)19(25)14-3-7-15(22)8-4-14/h3-10,18,24-25H,2,11-12H2,1H3/b19-17+
InChIKeyFGZHODFLTMYSAD-HTXNQAPBSA-N
MW401.85 g/mol
LogP3.15
Rot. Bonds6

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione (PubChem CID 15995580) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
PubChem CID15995580
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCO)cc1
InChIInChI=1S/C21H20ClNO5/c1-2-28-16-9-5-13(6-10-16)18-17(20(26)21(27)23(18)11-12-24)19(25)14-3-7-15(22)8-4-14/h3-10,18,24-25H,2,11-12H2,1H3/b19-17+
InChIKeyFGZHODFLTMYSAD-HTXNQAPBSA-N
XLogP3.15
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.15
H-Bond Donors ≤ 52
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

(4E)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 44859655
(5S)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 40984511
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635662
3-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 3141381
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108635442
3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 5445887
(4Z)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6161755
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 1323951
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 3303255
(4Z)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108694898
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 41084803
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5346828

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione (CID 15995580) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCO)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione?
The InChIKey is FGZHODFLTMYSAD-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-2-28-16-9-5-13(6-10-16)18-17(20(26)21(27)23(18)11-12-24)19(25)14-3-7-15(22)8-4-14/h3-10,18,24-25H,2,11-12H2,1H3/b19-17+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione has a molecular weight of 401.85 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 15995580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).