N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C20H20N4O6 — CID 135647064

IUPACN-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)C2C(=O)NCC2c2ccccc2)c1O
InChIInChI=1S/C20H20N4O6/c1-2-30-16-9-14(24(28)29)8-13(18(16)25)10-22-23-20(27)17-15(11-21-19(17)26)12-6-4-3-5-7-12/h3-10,15,17,25H,2,11H2,1H3,(H,21,26)(H,23,27)/b22-10-
InChIKeyTZUQEIZOYUJMOX-YVNNLAQVSA-N
MW412.40 g/mol
LogP1.68
Rot. Bonds7

About N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 135647064) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID135647064
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC NameN-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)C2C(=O)NCC2c2ccccc2)c1O
InChIInChI=1S/C20H20N4O6/c1-2-30-16-9-14(24(28)29)8-13(18(16)25)10-22-23-20(27)17-15(11-21-19(17)26)12-6-4-3-5-7-12/h3-10,15,17,25H,2,11H2,1H3,(H,21,26)(H,23,27)/b22-10-
InChIKeyTZUQEIZOYUJMOX-YVNNLAQVSA-N
XLogP1.68
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_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'-{3-ethoxy-2-hydroxy-5-nitrobenzylidene}-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 135489041
N'-[(1E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylene]-2-[(3-methylphenyl)amino]propanohydrazide
CID 135497963
2-hydroxy-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,2-diphenylacetohydrazide
CID 135613280
N'-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 135411471
N'-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 135643661
2-(2,3-dimethylphenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135536342
N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3370008
N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-fluorobenzamide
CID 3589089
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide
CID 135554618
N-[(1E)-2-(2-hydroxy-3-methoxy-5-nitrophenyl)-1-azavinyl]-2-[3-(trifluoromethy l)phenyl]acetamide
CID 135592514
N'-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-fluorobenzohydrazide
CID 135644145
N-[(1E)-2-(3-ethoxy-2-hydroxy-5-nitrophenyl)-1-azavinyl](2-fluorophenyl)carbox amide
CID 135804380

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 135647064) is N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is CCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)C2C(=O)NCC2c2ccccc2)c1O.
What is the InChIKey of N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is TZUQEIZOYUJMOX-YVNNLAQVSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-2-30-16-9-14(24(28)29)8-13(18(16)25)10-22-23-20(27)17-15(11-21-19(17)26)12-6-4-3-5-7-12/h3-10,15,17,25H,2,11H2,1H3,(H,21,26)(H,23,27)/b22-10-.
What are the key properties of N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 412.40 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 135647064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).