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

C21H20ClNO4 — CID 52937317

IUPAC(4E)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H20ClNO4/c1-12-6-8-14(9-7-12)19(25)17-18(15-4-3-5-16(22)10-15)23(11-13(2)24)21(27)20(17)26/h3-10,13,18,24-25H,11H2,1-2H3/b19-17+
InChIKeyRTIMJRJWZIYFHB-HTXNQAPBSA-N
MW385.85 g/mol
LogP3.45
Rot. Bonds4

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

(4E)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione (PubChem CID 52937317) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is (4E)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
PubChem CID52937317
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name(4E)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H20ClNO4/c1-12-6-8-14(9-7-12)19(25)17-18(15-4-3-5-16(22)10-15)23(11-13(2)24)21(27)20(17)26/h3-10,13,18,24-25H,11H2,1-2H3/b19-17+
InChIKeyRTIMJRJWZIYFHB-HTXNQAPBSA-N
XLogP3.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.45
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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Related Compounds

(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-(3-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 52937105
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]-5-phenylpyrrolidine-2,3-dione
CID 1071466
1-benzyl-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3382072
5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3398018
(4E)-4-[hydroxy-(3-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 52937416
(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione
CID 1071547
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione
CID 1078375
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione
CID 1071517
4-[(2R)-2-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 41201547
4-[(3Z)-2-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 18593913
(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]pyrrolidine-2,3-dione
CID 1071527
1-benzyl-5-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3389371

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione (CID 52937317) is (4E)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-chlorophenyl)-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)C2c2cccc(Cl)c2)cc1.
What is the InChIKey of (4E)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
The InChIKey is RTIMJRJWZIYFHB-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-12-6-8-14(9-7-12)19(25)17-18(15-4-3-5-16(22)10-15)23(11-13(2)24)21(27)20(17)26/h3-10,13,18,24-25H,11H2,1-2H3/b19-17+.
What are the key properties of (4E)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione?
(4E)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione has a molecular weight of 385.85 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 52937317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).