(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione

C24H18N2O5 — CID 5437225

IUPAC(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H18N2O5/c1-15-7-9-17(10-8-15)22(27)20-21(16-11-13-19(14-12-16)26(30)31)25(24(29)23(20)28)18-5-3-2-4-6-18/h2-14,21,27H,1H3/b22-20+/t21-/m1/s1
InChIKeyJWEDJTGGNGBWRQ-JBCNATCCSA-N
MW414.42 g/mol
LogP4.53
Rot. Bonds4

About (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 5437225) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
PubChem CID5437225
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H18N2O5/c1-15-7-9-17(10-8-15)22(27)20-21(16-11-13-19(14-12-16)26(30)31)25(24(29)23(20)28)18-5-3-2-4-6-18/h2-14,21,27H,1H3/b22-20+/t21-/m1/s1
InChIKeyJWEDJTGGNGBWRQ-JBCNATCCSA-N
XLogP4.53
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.53
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

(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-hydroxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1121111
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108585576
4-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 27572338
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 98327440
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 6961548
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 41004253
(5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41079277
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108595010
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108680255
4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 4979093

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione (CID 5437225) is (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is JWEDJTGGNGBWRQ-JBCNATCCSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-15-7-9-17(10-8-15)22(27)20-21(16-11-13-19(14-12-16)26(30)31)25(24(29)23(20)28)18-5-3-2-4-6-18/h2-14,21,27H,1H3/b22-20+/t21-/m1/s1.
What are the key properties of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione?
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 414.42 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 5437225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).