N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

C18H16F3N3O4 — CID 136908980

IUPACN'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C18H16F3N3O4/c1-2-28-15-8-11(6-7-14(15)25)10-22-24-17(27)16(26)23-13-5-3-4-12(9-13)18(19,20)21/h3-10,25H,2H2,1H3,(H,23,26)(H,24,27)/b22-10-
InChIKeyFQODUPJIKSGQQY-YVNNLAQVSA-N
MW395.34 g/mol
LogP2.90
Rot. Bonds5

About N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 136908980) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID136908980
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC NameN'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C18H16F3N3O4/c1-2-28-15-8-11(6-7-14(15)25)10-22-24-17(27)16(26)23-13-5-3-4-12(9-13)18(19,20)21/h3-10,25H,2H2,1H3,(H,23,26)(H,24,27)/b22-10-
InChIKeyFQODUPJIKSGQQY-YVNNLAQVSA-N
XLogP2.90
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 136704774
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126162208
N-(3,4-dimethylphenyl)-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135756954
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 137173563
N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126157225
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126180123
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 135756956
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126180831
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8900943
N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide
CID 126165611
N'-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 5221188
N-(4-chloro-2-methylphenyl)-N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 3105099

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (CID 136908980) is N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)ccc1O.
What is the InChIKey of N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is FQODUPJIKSGQQY-YVNNLAQVSA-N. The full InChI is InChI=1S/C18H16F3N3O4/c1-2-28-15-8-11(6-7-14(15)25)10-22-24-17(27)16(26)23-13-5-3-4-12(9-13)18(19,20)21/h3-10,25H,2H2,1H3,(H,23,26)(H,24,27)/b22-10-.
What are the key properties of N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 395.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 136908980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).