(5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C25H18N2O6 — CID 41079277

IUPAC(5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCC(=O)c1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H18N2O6/c1-15(28)16-7-11-19(12-8-16)26-22(17-9-13-20(14-10-17)27(32)33)21(24(30)25(26)31)23(29)18-5-3-2-4-6-18/h2-14,22,29H,1H3/t22-/m1/s1
InChIKeyVRHGLNSKBPESKK-JOCHJYFZSA-N
MW442.43 g/mol
LogP4.42
Rot. Bonds5

About (5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 41079277) has the molecular formula C25H18N2O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is (5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID41079277
Molecular FormulaC25H18N2O6
Molecular Weight442.43 g/mol
Exact Mass442.12
IUPAC Name(5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCC(=O)c1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H18N2O6/c1-15(28)16-7-11-19(12-8-16)26-22(17-9-13-20(14-10-17)27(32)33)21(24(30)25(26)31)23(29)18-5-3-2-4-6-18/h2-14,22,29H,1H3/t22-/m1/s1
InChIKeyVRHGLNSKBPESKK-JOCHJYFZSA-N
XLogP4.42
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 40995369
4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 4979093
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5441836
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5437225
1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2890495
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108585576
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638104
(4E)-1,5-bis(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 6222515
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 98327440
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-bis(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41015734

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 41079277) is (5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is CC(=O)c1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is VRHGLNSKBPESKK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H18N2O6/c1-15(28)16-7-11-19(12-8-16)26-22(17-9-13-20(14-10-17)27(32)33)21(24(30)25(26)31)23(29)18-5-3-2-4-6-18/h2-14,22,29H,1H3/t22-/m1/s1.
What are the key properties of (5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 442.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41079277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).