methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

C21H21N3O4 — CID 168786404

IUPACmethyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
SMILES[C-]#[N+]c1ccc(/C(C)=N/OCc2c(C)cccc2/C(=N\OC)C(=O)OC)cc1
InChIInChI=1S/C21H21N3O4/c1-14-7-6-8-18(20(24-27-5)21(25)26-4)19(14)13-28-23-15(2)16-9-11-17(22-3)12-10-16/h6-12H,13H2,1-2,4-5H3/b23-15+,24-20+
InChIKeyOQOCPRKAPFGSGU-OJMJSWISSA-N
MW379.42 g/mol
LogP4.01
Rot. Bonds7

About methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (PubChem CID 168786404) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
PubChem CID168786404
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
SMILES[C-]#[N+]c1ccc(/C(C)=N/OCc2c(C)cccc2/C(=N\OC)C(=O)OC)cc1
InChIInChI=1S/C21H21N3O4/c1-14-7-6-8-18(20(24-27-5)21(25)26-4)19(14)13-28-23-15(2)16-9-11-17(22-3)12-10-16/h6-12H,13H2,1-2,4-5H3/b23-15+,24-20+
InChIKeyOQOCPRKAPFGSGU-OJMJSWISSA-N
XLogP4.01
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-methoxyimino-2-[3-methyl-2-[[(E)-1-pyridin-4-ylethylideneamino]oxymethyl]phenyl]acetate
CID 162729279
methyl (2E)-2-[2-[[(E)-1-(3-tert-butylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024249
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-phenylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
CID 157024030
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
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-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023853
methyl (2E)-2-[2-[[(E)-1-(2-ethoxyphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024244
methyl (2E)-2-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024351
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-[2-[[(E)-1-phenylethylideneamino]oxymethyl]-3-prop-1-en-2-ylphenyl]acetate
CID 157024430
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate
CID 170412367

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (CID 168786404) is methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is [C-]#[N+]c1ccc(/C(C)=N/OCc2c(C)cccc2/C(=N\OC)C(=O)OC)cc1.
What is the InChIKey of methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The InChIKey is OQOCPRKAPFGSGU-OJMJSWISSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-7-6-8-18(20(24-27-5)21(25)26-4)19(14)13-28-23-15(2)16-9-11-17(22-3)12-10-16/h6-12H,13H2,1-2,4-5H3/b23-15+,24-20+.
What are the key properties of methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate has a molecular weight of 379.42 g/mol, XLogP of 4.01, 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)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 168786404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).