N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C25H19N3O6 — CID 40995369

IUPACN-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H19N3O6/c1-15(29)26-18-9-13-19(14-10-18)27-22(16-7-11-20(12-8-16)28(33)34)21(24(31)25(27)32)23(30)17-5-3-2-4-6-17/h2-14,22,30H,1H3,(H,26,29)/t22-/m0/s1
InChIKeyQBQKSKQWAFLHSX-QFIPXVFZSA-N
MW457.44 g/mol
LogP4.18
Rot. Bonds5

About N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 40995369) has the molecular formula C25H19N3O6 and a molecular weight of 457.44 g/mol. Its IUPAC name is N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID40995369
Molecular FormulaC25H19N3O6
Molecular Weight457.44 g/mol
Exact Mass457.13
IUPAC NameN-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H19N3O6/c1-15(29)26-18-9-13-19(14-10-18)27-22(16-7-11-20(12-8-16)28(33)34)21(24(31)25(27)32)23(30)17-5-3-2-4-6-17/h2-14,22,30H,1H3,(H,26,29)/t22-/m0/s1
InChIKeyQBQKSKQWAFLHSX-QFIPXVFZSA-N
XLogP4.18
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
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

(5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41079277
N-[4-[2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 3840895
N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 98217971
N-[4-[(3Z)-2-(4-ethylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108683635
1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2890495
(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5441836
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,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5437225
(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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 40995369) is N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is QBQKSKQWAFLHSX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H19N3O6/c1-15(29)26-18-9-13-19(14-10-18)27-22(16-7-11-20(12-8-16)28(33)34)21(24(31)25(27)32)23(30)17-5-3-2-4-6-17/h2-14,22,30H,1H3,(H,26,29)/t22-/m0/s1.
What are the key properties of N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 457.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 40995369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).