(2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane

C23H27ClF3N3O4 — CID 157023816

IUPAC(2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane
SMILESCC.CNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(\C)c1ccc(Cl)cc1OC(F)(F)F
InChIInChI=1S/C21H21ClF3N3O4.C2H6/c1-12-6-5-7-16(19(28-30-4)20(29)26-3)17(12)11-31-27-13(2)15-9-8-14(22)10-18(15)32-21(23,24)25;1-2/h5-10H,11H2,1-4H3,(H,26,29);1-2H3/b27-13+,28-19+;
InChIKeyWUTVVTLOUHMTPF-VGOYGLBXSA-N
MW501.93 g/mol
LogP5.61
Rot. Bonds8

About (2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane

(2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane (PubChem CID 157023816) has the molecular formula C23H27ClF3N3O4 and a molecular weight of 501.93 g/mol. Its IUPAC name is (2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane.

Molecular Properties

Compound Name(2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane
PubChem CID157023816
Molecular FormulaC23H27ClF3N3O4
Molecular Weight501.93 g/mol
Exact Mass501.16
IUPAC Name(2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane
SMILESCC.CNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(\C)c1ccc(Cl)cc1OC(F)(F)F
InChIInChI=1S/C21H21ClF3N3O4.C2H6/c1-12-6-5-7-16(19(28-30-4)20(29)26-3)17(12)11-31-27-13(2)15-9-8-14(22)10-18(15)32-21(23,24)25;1-2/h5-10H,11H2,1-4H3,(H,26,29);1-2H3/b27-13+,28-19+;
InChIKeyWUTVVTLOUHMTPF-VGOYGLBXSA-N
XLogP5.61
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.93
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2E)-2-[2-[[(E)-1-[4-fluoro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024148
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-[2-[(2-methylpropan-2-yl)oxy]phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024147
(2E)-2-[2-[[(E)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024258
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024252
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
(2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024349
(2E)-2-[2-[[(E)-1-[2-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024368
methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023858
(E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine
CID 157024503
(2Z)-2-[2-[[(Z)-3-formyliminobutan-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 54286590
(2E)-2-[2-[[(Z)-[1-(3,4-difluorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 172562935
(2E)-2-[2-[[(E)-4-(2-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162385319

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane?
The IUPAC name of (2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane (CID 157023816) is (2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane.
What is the SMILES notation for (2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane?
The canonical SMILES for (2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane is CC.CNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(\C)c1ccc(Cl)cc1OC(F)(F)F.
What is the InChIKey of (2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane?
The InChIKey is WUTVVTLOUHMTPF-VGOYGLBXSA-N. The full InChI is InChI=1S/C21H21ClF3N3O4.C2H6/c1-12-6-5-7-16(19(28-30-4)20(29)26-3)17(12)11-31-27-13(2)15-9-8-14(22)10-18(15)32-21(23,24)25;1-2/h5-10H,11H2,1-4H3,(H,26,29);1-2H3/b27-13+,28-19+;.
What are the key properties of (2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane?
(2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane has a molecular weight of 501.93 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane is sourced from PubChem (CID 157023816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).