(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

C22H18Cl3NO4 — CID 98386772

IUPAC(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl3NO4/c23-13-5-3-12(4-6-13)20(27)18-19(16-8-7-14(24)10-17(16)25)26(22(29)21(18)28)11-15-2-1-9-30-15/h3-8,10,15,19,27H,1-2,9,11H2/b20-18+/t15-,19+/m0/s1
InChIKeyFEZNWETVHAQXRK-VCJOYTQFSA-N
MW466.75 g/mol
LogP5.25
Rot. Bonds4

About (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 98386772) has the molecular formula C22H18Cl3NO4 and a molecular weight of 466.75 g/mol. Its IUPAC name is (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
PubChem CID98386772
Molecular FormulaC22H18Cl3NO4
Molecular Weight466.75 g/mol
Exact Mass465.03
IUPAC Name(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl3NO4/c23-13-5-3-12(4-6-13)20(27)18-19(16-8-7-14(24)10-17(16)25)26(22(29)21(18)28)11-15-2-1-9-30-15/h3-8,10,15,19,27H,1-2,9,11H2/b20-18+/t15-,19+/m0/s1
InChIKeyFEZNWETVHAQXRK-VCJOYTQFSA-N
XLogP5.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 55.25
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

(5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1496363
(4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98321111
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98378929
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1277105
(5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1294896
(5R)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1038343
(5R)-5-(2-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125670
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995460
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6070161
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1295636
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6121051
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40960027

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 98386772) is (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The InChIKey is FEZNWETVHAQXRK-VCJOYTQFSA-N. The full InChI is InChI=1S/C22H18Cl3NO4/c23-13-5-3-12(4-6-13)20(27)18-19(16-8-7-14(24)10-17(16)25)26(22(29)21(18)28)11-15-2-1-9-30-15/h3-8,10,15,19,27H,1-2,9,11H2/b20-18+/t15-,19+/m0/s1.
What are the key properties of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 466.75 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 98386772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).