methyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

C23H23N3O4 — CID 162729179

IUPACmethyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1nccc2ccccc12
InChIInChI=1S/C23H23N3O4/c1-15-8-7-11-19(22(26-29-4)23(27)28-3)20(15)14-30-25-16(2)21-18-10-6-5-9-17(18)12-13-24-21/h5-13H,14H2,1-4H3/b25-16+,26-22+
InChIKeyIGLMEQCMZVZCPE-LKZVIGDNSA-N
MW405.45 g/mol
LogP4.01
Rot. Bonds7

About methyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (PubChem CID 162729179) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
PubChem CID162729179
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Namemethyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1nccc2ccccc12
InChIInChI=1S/C23H23N3O4/c1-15-8-7-11-19(22(26-29-4)23(27)28-3)20(15)14-30-25-16(2)21-18-10-6-5-9-17(18)12-13-24-21/h5-13H,14H2,1-4H3/b25-16+,26-22+
InChIKeyIGLMEQCMZVZCPE-LKZVIGDNSA-N
XLogP4.01
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.01
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-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate with MolForge

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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-(2-ethoxyphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024244
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-(3-phenylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
CID 157024030
methyl (2E)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023853
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
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-(3-methylimidazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate
CID 170412367
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)-1-[6-(trifluoromethyl)pyrazin-2-yl]ethylideneamino]oxymethyl]phenyl]acetate
CID 162729197
methyl (2E)-2-[2-[[(E)-1-(3-tert-butylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024249

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (CID 162729179) is methyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1nccc2ccccc12.
What is the InChIKey of methyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The InChIKey is IGLMEQCMZVZCPE-LKZVIGDNSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15-8-7-11-19(22(26-29-4)23(27)28-3)20(15)14-30-25-16(2)21-18-10-6-5-9-17(18)12-13-24-21/h5-13H,14H2,1-4H3/b25-16+,26-22+.
What are the key properties of methyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate has a molecular weight of 405.45 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[(E)-1-isoquinolin-1-ylethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 162729179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).