2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide

C17H13Cl3F2N2O4 — CID 42967731

IUPAC2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide
SMILESCOc1cc(/C=N/OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)ccc1OC(F)F
InChIInChI=1S/C17H13Cl3F2N2O4/c1-26-14-4-9(2-3-13(14)28-17(21)22)7-23-27-8-15(25)24-16-11(19)5-10(18)6-12(16)20/h2-7,17H,8H2,1H3,(H,24,25)/b23-7+
InChIKeyZOXUGJQMINZBDE-HCGXMYGOSA-N
MW453.66 g/mol
LogP5.25
Rot. Bonds8

About 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide

2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 42967731) has the molecular formula C17H13Cl3F2N2O4 and a molecular weight of 453.66 g/mol. Its IUPAC name is 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide
PubChem CID42967731
Molecular FormulaC17H13Cl3F2N2O4
Molecular Weight453.66 g/mol
Exact Mass451.99
IUPAC Name2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide
SMILESCOc1cc(/C=N/OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)ccc1OC(F)F
InChIInChI=1S/C17H13Cl3F2N2O4/c1-26-14-4-9(2-3-13(14)28-17(21)22)7-23-27-8-15(25)24-16-11(19)5-10(18)6-12(16)20/h2-7,17H,8H2,1H3,(H,24,25)/b23-7+
InChIKeyZOXUGJQMINZBDE-HCGXMYGOSA-N
XLogP5.25
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.66
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide
CID 24606445
N-(4-chloro-2-fluorophenyl)-2-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide
CID 7665154
2-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(3,4-dimethoxyphenyl)acetamide
CID 7665174
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 18276134
2-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(4-methylphenyl)acetamide
CID 7665044
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-pentan-3-ylacetamide
CID 2438469
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide
CID 16545202
2-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(3-methylphenyl)acetamide
CID 7665025
2-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-naphthalen-2-ylacetamide
CID 7665106
N-(3-chloro-4-fluorophenyl)-2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetamide
CID 7700193
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 18225212
2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide
CID 7702368

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide?
The IUPAC name of 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide (CID 42967731) is 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide?
The canonical SMILES for 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide is COc1cc(/C=N/OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)ccc1OC(F)F.
What is the InChIKey of 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide?
The InChIKey is ZOXUGJQMINZBDE-HCGXMYGOSA-N. The full InChI is InChI=1S/C17H13Cl3F2N2O4/c1-26-14-4-9(2-3-13(14)28-17(21)22)7-23-27-8-15(25)24-16-11(19)5-10(18)6-12(16)20/h2-7,17H,8H2,1H3,(H,24,25)/b23-7+.
What are the key properties of 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide?
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 453.66 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 42967731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).