methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate

C21H21F3N2O4 — CID 11080338

IUPACmethyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1c(C)cccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O4/c1-13-7-5-9-16(18(13)19(26-29-4)20(27)28-3)12-30-25-14(2)15-8-6-10-17(11-15)21(22,23)24/h5-11H,12H2,1-4H3/b25-14+,26-19+
InChIKeyQDWZGLVJHJMWRY-VJPJFNPUSA-N
MW422.40 g/mol
LogP4.48
Rot. Bonds7

About methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate

methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate (PubChem CID 11080338) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
PubChem CID11080338
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Namemethyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1c(C)cccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O4/c1-13-7-5-9-16(18(13)19(26-29-4)20(27)28-3)12-30-25-14(2)15-8-6-10-17(11-15)21(22,23)24/h5-11H,12H2,1-4H3/b25-14+,26-19+
InChIKeyQDWZGLVJHJMWRY-VJPJFNPUSA-N
XLogP4.48
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
The IUPAC name of methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate (CID 11080338) is methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate is CO/N=C(/C(=O)OC)c1c(C)cccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
The InChIKey is QDWZGLVJHJMWRY-VJPJFNPUSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-13-7-5-9-16(18(13)19(26-29-4)20(27)28-3)12-30-25-14(2)15-8-6-10-17(11-15)21(22,23)24/h5-11H,12H2,1-4H3/b25-14+,26-19+.
What are the key properties of methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate has a molecular weight of 422.40 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 11080338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).