(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C23H15ClN2O5 — CID 5441836

IUPAC(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C23H15ClN2O5/c24-16-8-12-17(13-9-16)25-20(14-6-10-18(11-7-14)26(30)31)19(22(28)23(25)29)21(27)15-4-2-1-3-5-15/h1-13,20,27H/b21-19+/t20-/m0/s1
InChIKeyYBVNZUFHNRNDAC-NHFXJNLRSA-N
MW434.84 g/mol
LogP4.87
Rot. Bonds4

About (4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 5441836) has the molecular formula C23H15ClN2O5 and a molecular weight of 434.84 g/mol. Its IUPAC name is (4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID5441836
Molecular FormulaC23H15ClN2O5
Molecular Weight434.84 g/mol
Exact Mass434.07
IUPAC Name(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C23H15ClN2O5/c24-16-8-12-17(13-9-16)25-20(14-6-10-18(11-7-14)26(30)31)19(22(28)23(25)29)21(27)15-4-2-1-3-5-15/h1-13,20,27H/b21-19+/t20-/m0/s1
InChIKeyYBVNZUFHNRNDAC-NHFXJNLRSA-N
XLogP4.87
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2890495
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41079277
1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3750073
(5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41038985
4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 4979093
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639041
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5437225
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638104
ethyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 3282251
N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 40995369

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 5441836) is (4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1.
What is the InChIKey of (4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is YBVNZUFHNRNDAC-NHFXJNLRSA-N. The full InChI is InChI=1S/C23H15ClN2O5/c24-16-8-12-17(13-9-16)25-20(14-6-10-18(11-7-14)26(30)31)19(22(28)23(25)29)21(27)15-4-2-1-3-5-15/h1-13,20,27H/b21-19+/t20-/m0/s1.
What are the key properties of (4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 434.84 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5441836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).