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

C22H22ClNO4 — CID 108649039

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOC)cc1
InChIInChI=1S/C22H22ClNO4/c1-3-14-4-6-15(7-5-14)19-18(20(25)16-8-10-17(23)11-9-16)21(26)22(27)24(19)12-13-28-2/h4-11,19,25H,3,12-13H2,1-2H3/b20-18-
InChIKeyCKXFLSBWWPIRDB-ZZEZOPTASA-N
MW399.87 g/mol
LogP3.97
Rot. Bonds6

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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108649039) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108649039
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOC)cc1
InChIInChI=1S/C22H22ClNO4/c1-3-14-4-6-15(7-5-14)19-18(20(25)16-8-10-17(23)11-9-16)21(26)22(27)24(19)12-13-28-2/h4-11,19,25H,3,12-13H2,1-2H3/b20-18-
InChIKeyCKXFLSBWWPIRDB-ZZEZOPTASA-N
XLogP3.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.97
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

(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108649052
(4E,5R)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98366912
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6996020
(4E,5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98322225
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108635442
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3646308
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621207
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612543
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108643120
(4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98349506
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649526
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98366847

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108649039) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOC)cc1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is CKXFLSBWWPIRDB-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-3-14-4-6-15(7-5-14)19-18(20(25)16-8-10-17(23)11-9-16)21(26)22(27)24(19)12-13-28-2/h4-11,19,25H,3,12-13H2,1-2H3/b20-18-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 399.87 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108649039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).