methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

C20H18ClF3N2O4 — CID 169285741

IUPACmethyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C/c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C20H18ClF3N2O4/c1-12-6-4-7-13(18(26-29-3)19(27)28-2)15(12)11-30-25-10-14-16(20(22,23)24)8-5-9-17(14)21/h4-10H,11H2,1-3H3/b25-10+,26-18+
InChIKeyAKORNWDDEOFUAP-NHOMNMEISA-N
MW442.82 g/mol
LogP4.74
Rot. Bonds7

About methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (PubChem CID 169285741) has the molecular formula C20H18ClF3N2O4 and a molecular weight of 442.82 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
PubChem CID169285741
Molecular FormulaC20H18ClF3N2O4
Molecular Weight442.82 g/mol
Exact Mass442.09
IUPAC Namemethyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C/c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C20H18ClF3N2O4/c1-12-6-4-7-13(18(26-29-3)19(27)28-2)15(12)11-30-25-10-14-16(20(22,23)24)8-5-9-17(14)21/h4-10H,11H2,1-3H3/b25-10+,26-18+
InChIKeyAKORNWDDEOFUAP-NHOMNMEISA-N
XLogP4.74
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.82
LogP ≤ 54.74
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 (2E)-2-[2-[[(E)-[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162441236
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]acetamide
CID 170278670
methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023858
methyl (2E)-2-[2-[[(E)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024413
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-pyridin-4-ylethylideneamino]oxymethyl]phenyl]acetate
CID 162729279
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]acetate
CID 157024037
methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 168786404
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[5-(trifluoromethyl)-3-pyridinyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 162729331
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrimidin-4-yl]ethylideneamino]oxymethyl]phenyl]acetate
CID 162729342
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate
CID 166818345
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate
CID 162729197

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (CID 169285741) is methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C/c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The InChIKey is AKORNWDDEOFUAP-NHOMNMEISA-N. The full InChI is InChI=1S/C20H18ClF3N2O4/c1-12-6-4-7-13(18(26-29-3)19(27)28-2)15(12)11-30-25-10-14-16(20(22,23)24)8-5-9-17(14)21/h4-10H,11H2,1-3H3/b25-10+,26-18+.
What are the key properties of methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate has a molecular weight of 442.82 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 169285741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).