methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate

C20H21BrN2O5 — CID 171532870

IUPACmethyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCOC/C(=N\OCc1c(Br)cccc1/C(=N\OC)C(=O)OC)c1ccccc1
InChIInChI=1S/C20H21BrN2O5/c1-25-13-18(14-8-5-4-6-9-14)22-28-12-16-15(10-7-11-17(16)21)19(23-27-3)20(24)26-2/h4-11H,12-13H2,1-3H3/b22-18+,23-19+
InChIKeyJILXBGUYKKLNIU-DPIBHUQISA-N
MW449.30 g/mol
LogP3.54
Rot. Bonds9

About methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 171532870) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID171532870
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Namemethyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCOC/C(=N\OCc1c(Br)cccc1/C(=N\OC)C(=O)OC)c1ccccc1
InChIInChI=1S/C20H21BrN2O5/c1-25-13-18(14-8-5-4-6-9-14)22-28-12-16-15(10-7-11-17(16)21)19(23-27-3)20(24)26-2/h4-11H,12-13H2,1-3H3/b22-18+,23-19+
InChIKeyJILXBGUYKKLNIU-DPIBHUQISA-N
XLogP3.54
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate with MolForge

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Related Compounds

methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 171532834
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-phenylethylideneamino]oxymethyl]-3-prop-1-en-2-ylphenyl]acetate
CID 157024430
methyl (2E)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023853
methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 171532852
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-phenylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
CID 157024030
methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162729367
(2E)-2-[2-[[(Z)-[1-(3,4-difluorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 172562935
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-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-[2-[[(E)-1-[3-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]acetate
CID 157024037
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 171532870) is methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate is COC/C(=N\OCc1c(Br)cccc1/C(=N\OC)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is JILXBGUYKKLNIU-DPIBHUQISA-N. The full InChI is InChI=1S/C20H21BrN2O5/c1-25-13-18(14-8-5-4-6-9-14)22-28-12-16-15(10-7-11-17(16)21)19(23-27-3)20(24)26-2/h4-11H,12-13H2,1-3H3/b22-18+,23-19+.
What are the key properties of methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 449.30 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-bromo-2-[[(Z)-(2-methoxy-1-phenylethylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 171532870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).