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

C22H19Cl2NO4 — CID 98321111

IUPAC(4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19Cl2NO4/c23-14-9-7-13(8-10-14)20(26)18-19(16-5-1-2-6-17(16)24)25(22(28)21(18)27)12-15-4-3-11-29-15/h1-2,5-10,15,19,26H,3-4,11-12H2/b20-18+/t15-,19+/m0/s1
InChIKeyWOPTWPFWTIOJOD-VCJOYTQFSA-N
MW432.30 g/mol
LogP4.59
Rot. Bonds4

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

(4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 98321111) has the molecular formula C22H19Cl2NO4 and a molecular weight of 432.30 g/mol. Its IUPAC name is (4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
PubChem CID98321111
Molecular FormulaC22H19Cl2NO4
Molecular Weight432.30 g/mol
Exact Mass431.07
IUPAC Name(4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19Cl2NO4/c23-14-9-7-13(8-10-14)20(26)18-19(16-5-1-2-6-17(16)24)25(22(28)21(18)27)12-15-4-3-11-29-15/h1-2,5-10,15,19,26H,3-4,11-12H2/b20-18+/t15-,19+/m0/s1
InChIKeyWOPTWPFWTIOJOD-VCJOYTQFSA-N
XLogP4.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 54.59
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-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125670
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98386772
(5R)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1038343
5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 2878263
(5R)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1496363
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125721
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6050391
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6070161
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995460
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108597342
5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 2940294
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98378929

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 98321111) is (4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of (4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The InChIKey is WOPTWPFWTIOJOD-VCJOYTQFSA-N. The full InChI is InChI=1S/C22H19Cl2NO4/c23-14-9-7-13(8-10-14)20(26)18-19(16-5-1-2-6-17(16)24)25(22(28)21(18)27)12-15-4-3-11-29-15/h1-2,5-10,15,19,26H,3-4,11-12H2/b20-18+/t15-,19+/m0/s1.
What are the key properties of (4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
(4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 432.30 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 98321111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).