N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

C18H16F3N3O4 — CID 135452594

IUPACN'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESCCOc1cccc(/C=N/NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H16F3N3O4/c1-2-28-14-8-3-5-11(15(14)25)10-22-24-17(27)16(26)23-13-7-4-6-12(9-13)18(19,20)21/h3-10,25H,2H2,1H3,(H,23,26)(H,24,27)/b22-10+
InChIKeyNNZVOPPZPAAXRN-LSHDLFTRSA-N
MW395.34 g/mol
LogP2.90
Rot. Bonds5

About N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 135452594) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID135452594
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC NameN'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESCCOc1cccc(/C=N/NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H16F3N3O4/c1-2-28-14-8-3-5-11(15(14)25)10-22-24-17(27)16(26)23-13-7-4-6-12(9-13)18(19,20)21/h3-10,25H,2H2,1H3,(H,23,26)(H,24,27)/b22-10+
InChIKeyNNZVOPPZPAAXRN-LSHDLFTRSA-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_A(479)', '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-[(2E)-2-(2-methoxybenzylidene)hydrazino]-2-oxo-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 9597156
1-[[(E)-(3-ethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-phenylurea
CID 135455143
4-[(2E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazino]-N-(3-methylphenyl)-4-oxobutanamide
CID 135403927
2-[(2E)-2-(2-hydroxy-3-methoxybenzylidene)hydrazino]-2-oxo-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 135419650
2-({2-[2-(2-hydroxy-3-methoxybenzylidene)hydrazino]-2-oxoethyl}thio)-N-phenylacetamide
CID 135438761
3-{N'-[(E)-(4-Hydroxy-3-methoxyphenyl)methylidene]hydrazinecarbonyl}-N-(4-methylphenyl)propanamide
CID 135439767
2-(4-Ethoxyanilino)-N'-(2-hydroxybenzylidene)acetohydrazide
CID 135560009
N-(5-chloro-2-methylphenyl)-2-[2-(3-ethoxy-4-hydroxybenzylidene)hydrazino]-2-oxoacetamide
CID 135460584
2-anilino-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]acetamide
CID 6904248
2-[(2E)-2-(3-methoxybenzylidene)hydrazino]-2-oxo-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 9597154
N-(4-Fluorophenyl)-3-{N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135678705
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
CID 137175240

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (CID 135452594) is N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is CCOc1cccc(/C=N/NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is NNZVOPPZPAAXRN-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H16F3N3O4/c1-2-28-14-8-3-5-11(15(14)25)10-22-24-17(27)16(26)23-13-7-4-6-12(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'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
N'-[(E)-(3-ethoxy-2-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'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 135452594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).