(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione

C21H20ClNO5 — CID 6177408

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCOCCO)C(c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO5/c22-16-8-6-15(7-9-16)19(25)17-18(14-4-2-1-3-5-14)23(21(27)20(17)26)10-12-28-13-11-24/h1-9,18,24-25H,10-13H2/b19-17+
InChIKeyLMQMLEPRHXNOFM-HTXNQAPBSA-N
MW401.85 g/mol
LogP2.77
Rot. Bonds7

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione (PubChem CID 6177408) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione
PubChem CID6177408
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCOCCO)C(c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO5/c22-16-8-6-15(7-9-16)19(25)17-18(14-4-2-1-3-5-14)23(21(27)20(17)26)10-12-28-13-11-24/h1-9,18,24-25H,10-13H2/b19-17+
InChIKeyLMQMLEPRHXNOFM-HTXNQAPBSA-N
XLogP2.77
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6017152
(5S)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 40984511
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 7273340
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 3154129
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 7274677
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 4650856
(4E,5S)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6550019
(4Z)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 11841995
(5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7309497
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640554
(4E,5R)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98366912
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 4520595

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione (CID 6177408) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(CCOCCO)C(c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is LMQMLEPRHXNOFM-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H20ClNO5/c22-16-8-6-15(7-9-16)19(25)17-18(14-4-2-1-3-5-14)23(21(27)20(17)26)10-12-28-13-11-24/h1-9,18,24-25H,10-13H2/b19-17+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 401.85 g/mol, XLogP of 2.77, 7 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]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 6177408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).