tert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate

C19H21NO5 — CID 10545313

IUPACtert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate
SMILESCC(C)(C)OOC(=O)CO/N=C/c1ccccc1Oc1ccccc1
InChIInChI=1S/C19H21NO5/c1-19(2,3)25-24-18(21)14-22-20-13-15-9-7-8-12-17(15)23-16-10-5-4-6-11-16/h4-13H,14H2,1-3H3/b20-13+
InChIKeyQZWXIODSGSZTKP-DEDYPNTBSA-N
MW343.38 g/mol
LogP4.10
Rot. Bonds7

About tert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate

tert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate (PubChem CID 10545313) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is tert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate
PubChem CID10545313
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Nametert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate
SMILESCC(C)(C)OOC(=O)CO/N=C/c1ccccc1Oc1ccccc1
InChIInChI=1S/C19H21NO5/c1-19(2,3)25-24-18(21)14-22-20-13-15-9-7-8-12-17(15)23-16-10-5-4-6-11-16/h4-13H,14H2,1-3H3/b20-13+
InChIKeyQZWXIODSGSZTKP-DEDYPNTBSA-N
XLogP4.10
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.10
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate?
The IUPAC name of tert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate (CID 10545313) is tert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate.
What is the SMILES notation for tert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate?
The canonical SMILES for tert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate is CC(C)(C)OOC(=O)CO/N=C/c1ccccc1Oc1ccccc1.
What is the InChIKey of tert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate?
The InChIKey is QZWXIODSGSZTKP-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H21NO5/c1-19(2,3)25-24-18(21)14-22-20-13-15-9-7-8-12-17(15)23-16-10-5-4-6-11-16/h4-13H,14H2,1-3H3/b20-13+.
What are the key properties of tert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate?
tert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate has a molecular weight of 343.38 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate is sourced from PubChem (CID 10545313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).