(4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione

C21H19Cl2NO4 — CID 52937318

IUPAC(4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C21H19Cl2NO4/c1-11-3-5-13(6-4-11)19(26)17-18(14-7-15(22)9-16(23)8-14)24(10-12(2)25)21(28)20(17)27/h3-9,12,18,25-26H,10H2,1-2H3/b19-17+
InChIKeyIGASOHSIGZDEAP-HTXNQAPBSA-N
MW420.29 g/mol
LogP4.10
Rot. Bonds4

About (4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione

(4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione (PubChem CID 52937318) has the molecular formula C21H19Cl2NO4 and a molecular weight of 420.29 g/mol. Its IUPAC name is (4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
PubChem CID52937318
Molecular FormulaC21H19Cl2NO4
Molecular Weight420.29 g/mol
Exact Mass419.07
IUPAC Name(4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C21H19Cl2NO4/c1-11-3-5-13(6-4-11)19(26)17-18(14-7-15(22)9-16(23)8-14)24(10-12(2)25)21(28)20(17)27/h3-9,12,18,25-26H,10H2,1-2H3/b19-17+
InChIKeyIGASOHSIGZDEAP-HTXNQAPBSA-N
XLogP4.10
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.10
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione (CID 52937318) is (4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of (4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
The InChIKey is IGASOHSIGZDEAP-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H19Cl2NO4/c1-11-3-5-13(6-4-11)19(26)17-18(14-7-15(22)9-16(23)8-14)24(10-12(2)25)21(28)20(17)27/h3-9,12,18,25-26H,10H2,1-2H3/b19-17+.
What are the key properties of (4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
(4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione has a molecular weight of 420.29 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 52937318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).