methyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate

C20H19F3N2O4 — CID 169447350

IUPACmethyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])O/N=C(/C)c2cccc(C(F)(F)F)c2)c(/C(=N/OC)C(=O)OC)c1[2H]
InChIInChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13-,25-18-/i4D,5D,7D,10D,12D2
InChIKeyONCZDRURRATYFI-QHQBDFMYSA-N
MW414.41 g/mol
LogP4.17
Rot. Bonds7

About methyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate

methyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate (PubChem CID 169447350) has the molecular formula C20H19F3N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is methyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
PubChem CID169447350
Molecular FormulaC20H19F3N2O4
Molecular Weight414.41 g/mol
Exact Mass414.17
IUPAC Namemethyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])O/N=C(/C)c2cccc(C(F)(F)F)c2)c(/C(=N/OC)C(=O)OC)c1[2H]
InChIInChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13-,25-18-/i4D,5D,7D,10D,12D2
InChIKeyONCZDRURRATYFI-QHQBDFMYSA-N
XLogP4.17
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
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

methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]acetate
CID 172930342
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate;2H-triazole
CID 174906541
methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 165361883
methoxymethane;methyl 2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 142494403
(2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172919111
methyl (2E)-2-[2-[[(E)-1-(3-tert-butylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024249
methyl 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 85447593
[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate
CID 142779229
methyl (E)-3-methylsulfanyl-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 11826010
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[5-(trifluoromethyl)-3-pyridinyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 162729331
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]acetate
CID 157024037

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
The IUPAC name of methyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate (CID 169447350) is methyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate is [2H]c1c([2H])c([2H])c(C([2H])([2H])O/N=C(/C)c2cccc(C(F)(F)F)c2)c(/C(=N/OC)C(=O)OC)c1[2H].
What is the InChIKey of methyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
The InChIKey is ONCZDRURRATYFI-QHQBDFMYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13-,25-18-/i4D,5D,7D,10D,12D2.
What are the key properties of methyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
methyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate has a molecular weight of 414.41 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-methoxyimino-2-[2,3,4,5-tetradeuterio-6-[dideuterio-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 169447350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).