N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C20H18N4O6 — CID 135489041

IUPACN-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1O
InChIInChI=1S/C20H18N4O6/c1-3-29-16-10-15(24(27)28)9-14(19(16)25)11-21-22-20(26)17-12(2)30-23-18(17)13-7-5-4-6-8-13/h4-11,25H,3H2,1-2H3,(H,22,26)/b21-11+
InChIKeyXIGZNEDBFOLPRL-SRZZPIQSSA-N
MW410.39 g/mol
LogP3.43
Rot. Bonds7

About N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 135489041) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID135489041
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC NameN-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1O
InChIInChI=1S/C20H18N4O6/c1-3-29-16-10-15(24(27)28)9-14(19(16)25)11-21-22-20(26)17-12(2)30-23-18(17)13-7-5-4-6-8-13/h4-11,25H,3H2,1-2H3,(H,22,26)/b21-11+
InChIKeyXIGZNEDBFOLPRL-SRZZPIQSSA-N
XLogP3.43
TPSA140.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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'-(2-hydroxy-3-methoxybenzylidene)-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 135452588
N'-(4-hydroxy-3-methoxybenzylidene)-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 135490274
N'-(2,3-dimethoxybenzylidene)-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 6897246
N'-[(1E)-(3-ethoxy-4-hydroxyphenyl)methylene]-5-methyl-3-phenylisoxazole-4-carbohydrazide
CID 135460435
N'-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 135647064
3-tert-butyl-N'-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 135526495
2-hydroxy-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]benzohydrazide
CID 135591533
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 135715904
2-Hydroxy-N'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)-3-methylbenzohydrazide
CID 139078806
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'-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-fluorobenzohydrazide
CID 135644145

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 135489041) is N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is CCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1O.
What is the InChIKey of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is XIGZNEDBFOLPRL-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-3-29-16-10-15(24(27)28)9-14(19(16)25)11-21-22-20(26)17-12(2)30-23-18(17)13-7-5-4-6-8-13/h4-11,25H,3H2,1-2H3,(H,22,26)/b21-11+.
What are the key properties of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 410.39 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 135489041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).