[2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate

C20H19F3N2O4 — CID 172973317

IUPAC[2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate
SMILESCCO/N=C(/O/N=C(\C)c1cccc(C(F)(F)F)c1)c1ccccc1OC(C)=O
InChIInChI=1S/C20H19F3N2O4/c1-4-27-25-19(17-10-5-6-11-18(17)28-14(3)26)29-24-13(2)15-8-7-9-16(12-15)20(21,22)23/h5-12H,4H2,1-3H3/b24-13+,25-19+
InChIKeyLXCWGISGLDSVFL-YNRWYYTJSA-N
MW408.38 g/mol
LogP4.77
Rot. Bonds6

About [2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate

[2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate (PubChem CID 172973317) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is [2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate
PubChem CID172973317
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name[2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate
SMILESCCO/N=C(/O/N=C(\C)c1cccc(C(F)(F)F)c1)c1ccccc1OC(C)=O
InChIInChI=1S/C20H19F3N2O4/c1-4-27-25-19(17-10-5-6-11-18(17)28-14(3)26)29-24-13(2)15-8-7-9-16(12-15)20(21,22)23/h5-12H,4H2,1-3H3/b24-13+,25-19+
InChIKeyLXCWGISGLDSVFL-YNRWYYTJSA-N
XLogP4.77
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-tert-butylphenyl)-N-ethoxyethanimine
CID 20782602
[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate
CID 142779229
methyl 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 85447593
methoxymethane;methyl 2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 142494403
2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine
CID 91441739
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate
CID 135053685
(E)-N-ethoxy-1-[3-methoxy-2-(trifluoromethyl)phenyl]ethanimine
CID 88957293
2-bromo-N-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]benzamide
CID 5050427
methyl (E)-3-methylsulfanyl-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 11826010
[1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate
CID 54521993
[2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl] acetate
CID 5018131
2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile
CID 165365622

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate?
The IUPAC name of [2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate (CID 172973317) is [2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate.
What is the SMILES notation for [2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate?
The canonical SMILES for [2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate is CCO/N=C(/O/N=C(\C)c1cccc(C(F)(F)F)c1)c1ccccc1OC(C)=O.
What is the InChIKey of [2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate?
The InChIKey is LXCWGISGLDSVFL-YNRWYYTJSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-4-27-25-19(17-10-5-6-11-18(17)28-14(3)26)29-24-13(2)15-8-7-9-16(12-15)20(21,22)23/h5-12H,4H2,1-3H3/b24-13+,25-19+.
What are the key properties of [2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate?
[2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate has a molecular weight of 408.38 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate is sourced from PubChem (CID 172973317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).