N-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide

C21H19ClF3N3O4 — CID 57162750

IUPACN-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide
SMILESC=C(NOCc1ccccc1C(=NOC)C(=O)NC(=O)CCl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3N3O4/c1-13(14-7-9-16(10-8-14)21(23,24)25)27-32-12-15-5-3-4-6-17(15)19(28-31-2)20(30)26-18(29)11-22/h3-10,27H,1,11-12H2,2H3,(H,26,29,30)
InChIKeyJDCRQZZNWAXOGJ-UHFFFAOYSA-N
MW469.85 g/mol
LogP3.63
Rot. Bonds9

About N-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide

N-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide (PubChem CID 57162750) has the molecular formula C21H19ClF3N3O4 and a molecular weight of 469.85 g/mol. Its IUPAC name is N-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide
PubChem CID57162750
Molecular FormulaC21H19ClF3N3O4
Molecular Weight469.85 g/mol
Exact Mass469.10
IUPAC NameN-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide
SMILESC=C(NOCc1ccccc1C(=NOC)C(=O)NC(=O)CCl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3N3O4/c1-13(14-7-9-16(10-8-14)21(23,24)25)27-32-12-15-5-3-4-6-17(15)19(28-31-2)20(30)26-18(29)11-22/h3-10,27H,1,11-12H2,2H3,(H,26,29,30)
InChIKeyJDCRQZZNWAXOGJ-UHFFFAOYSA-N
XLogP3.63
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide?
The IUPAC name of N-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide (CID 57162750) is N-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide.
What is the SMILES notation for N-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide?
The canonical SMILES for N-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide is C=C(NOCc1ccccc1C(=NOC)C(=O)NC(=O)CCl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide?
The InChIKey is JDCRQZZNWAXOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O4/c1-13(14-7-9-16(10-8-14)21(23,24)25)27-32-12-15-5-3-4-6-17(15)19(28-31-2)20(30)26-18(29)11-22/h3-10,27H,1,11-12H2,2H3,(H,26,29,30).
What are the key properties of N-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide?
N-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide has a molecular weight of 469.85 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroacetyl)-2-methoxyimino-2-[2-[[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetamide is sourced from PubChem (CID 57162750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).