methyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

C21H19F6N3O4 — CID 25022915

IUPACmethyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESC/N=C(\NOCc1ccccc1/C(=N\OC)C(=O)OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N3O4/c1-28-18(13-8-14(20(22,23)24)10-15(9-13)21(25,26)27)30-34-11-12-6-4-5-7-16(12)17(29-33-3)19(31)32-2/h4-10H,11H2,1-3H3,(H,28,30)/b29-17+
InChIKeyCYEWQNYGDQDWTF-STBIYBPSSA-N
MW491.39 g/mol
LogP4.35
Rot. Bonds7

About methyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 25022915) has the molecular formula C21H19F6N3O4 and a molecular weight of 491.39 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID25022915
Molecular FormulaC21H19F6N3O4
Molecular Weight491.39 g/mol
Exact Mass491.13
IUPAC Namemethyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESC/N=C(\NOCc1ccccc1/C(=N\OC)C(=O)OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N3O4/c1-28-18(13-8-14(20(22,23)24)10-15(9-13)21(25,26)27)30-34-11-12-6-4-5-7-16(12)17(29-33-3)19(31)32-2/h4-10H,11H2,1-3H3,(H,28,30)/b29-17+
InChIKeyCYEWQNYGDQDWTF-STBIYBPSSA-N
XLogP4.35
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Trifloxystrobin
CID 11664966
Methyl (2E)-(methoxyimino)(2-((((Z)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 5493321
Methyl (2Z)-(methoxyimino)(2-((((E)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 9578570
methyl (2E)-2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 141391089
Methyl (methoxyimino)(2-((((1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 213016
Methyl (2Z)-(methoxyimino)(2-((((Z)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 53627428
methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 25022795
methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 25022796
methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 25022864
methyl (E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 25023685
methyl (E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 25023686
methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 11080338

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 25022915) is methyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is C/N=C(\NOCc1ccccc1/C(=N\OC)C(=O)OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is CYEWQNYGDQDWTF-STBIYBPSSA-N. The full InChI is InChI=1S/C21H19F6N3O4/c1-28-18(13-8-14(20(22,23)24)10-15(9-13)21(25,26)27)30-34-11-12-6-4-5-7-16(12)17(29-33-3)19(31)32-2/h4-10H,11H2,1-3H3,(H,28,30)/b29-17+.
What are the key properties of methyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 491.39 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[[C-[3,5-bis(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 25022915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).