5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione

C21H18ClNO3 — CID 3510191

IUPAC5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO3/c1-3-12-23-18(14-8-10-16(22)11-9-14)17(20(25)21(23)26)19(24)15-6-4-13(2)5-7-15/h3-11,18,24H,1,12H2,2H3
InChIKeyKWLLTUFNXXDMDR-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.26
Rot. Bonds4

About 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione

5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione (PubChem CID 3510191) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
PubChem CID3510191
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO3/c1-3-12-23-18(14-8-10-16(22)11-9-14)17(20(25)21(23)26)19(24)15-6-4-13(2)5-7-15/h3-11,18,24H,1,12H2,2H3
InChIKeyKWLLTUFNXXDMDR-UHFFFAOYSA-N
XLogP4.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 3826311
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 1354214
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 7395176
2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]acetamide
CID 155569980
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 56693644
(4E,5S)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7182438
4-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 40644559
(5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 27308391
(2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-prop-2-enyl-2H-pyridine-5,6-dione
CID 95402297
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 17037973
(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(4-chlorophenyl)methyl]pyrrolidine-2,3-dione
CID 6236425
(5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 7395134

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione (CID 3510191) is 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione is C=CCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
The InChIKey is KWLLTUFNXXDMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c1-3-12-23-18(14-8-10-16(22)11-9-14)17(20(25)21(23)26)19(24)15-6-4-13(2)5-7-15/h3-11,18,24H,1,12H2,2H3.
What are the key properties of 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione has a molecular weight of 367.83 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione is sourced from PubChem (CID 3510191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).