methyl (2E)-2-[2-[[(E)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

C22H22N2O4 — CID 24970806

IUPACmethyl (2E)-2-[2-[[(E)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2ccccc2C1
InChIInChI=1S/C22H22N2O4/c1-15(19-12-16-8-4-5-9-17(16)13-19)23-28-14-18-10-6-7-11-20(18)21(24-27-3)22(25)26-2/h4-12H,13-14H2,1-3H3/b23-15+,24-21+
InChIKeyYJSYIVZEHXPURA-JSMHNXJNSA-N
MW378.43 g/mol
LogP3.74
Rot. Bonds7

About methyl (2E)-2-[2-[[(E)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[(E)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 24970806) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[(E)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID24970806
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl (2E)-2-[2-[[(E)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2ccccc2C1
InChIInChI=1S/C22H22N2O4/c1-15(19-12-16-8-4-5-9-17(16)13-19)23-28-14-18-10-6-7-11-20(18)21(24-27-3)22(25)26-2/h4-12H,13-14H2,1-3H3/b23-15+,24-21+
InChIKeyYJSYIVZEHXPURA-JSMHNXJNSA-N
XLogP3.74
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[(E)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(E)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 24970806) is methyl (2E)-2-[2-[[(E)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(E)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(E)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2ccccc2C1.
What is the InChIKey of methyl (2E)-2-[2-[[(E)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is YJSYIVZEHXPURA-JSMHNXJNSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15(19-12-16-8-4-5-9-17(16)13-19)23-28-14-18-10-6-7-11-20(18)21(24-27-3)22(25)26-2/h4-12H,13-14H2,1-3H3/b23-15+,24-21+.
What are the key properties of methyl (2E)-2-[2-[[(E)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(E)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 378.43 g/mol, XLogP of 3.74, 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)-1-(1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 24970806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).