methyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate

C20H19F3N2O4 — CID 90879516

IUPACmethyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate
SMILESC=C(NOCc1ccc(C(=NOC)C(=O)OC)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O4/c1-13(16-5-4-6-17(11-16)20(21,22)23)24-29-12-14-7-9-15(10-8-14)18(25-28-3)19(26)27-2/h4-11,24H,1,12H2,2-3H3
InChIKeyQPYNAEZKFOGBFJ-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.92
Rot. Bonds8

About methyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate

methyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate (PubChem CID 90879516) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is methyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate
PubChem CID90879516
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Namemethyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate
SMILESC=C(NOCc1ccc(C(=NOC)C(=O)OC)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O4/c1-13(16-5-4-6-17(11-16)20(21,22)23)24-29-12-14-7-9-15(10-8-14)18(25-28-3)19(26)27-2/h4-11,24H,1,12H2,2-3H3
InChIKeyQPYNAEZKFOGBFJ-UHFFFAOYSA-N
XLogP3.92
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate?
The IUPAC name of methyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate (CID 90879516) is methyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate is C=C(NOCc1ccc(C(=NOC)C(=O)OC)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate?
The InChIKey is QPYNAEZKFOGBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-13(16-5-4-6-17(11-16)20(21,22)23)24-29-12-14-7-9-15(10-8-14)18(25-28-3)19(26)27-2/h4-11,24H,1,12H2,2-3H3.
What are the key properties of methyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate?
methyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate has a molecular weight of 408.38 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 90879516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).