tert-butyl 2-[(E)-[(2-phenoxyphenyl)-phenylmethylidene]amino]oxyethaneperoxoate

C25H25NO5 — CID 10740769

IUPACtert-butyl 2-[(E)-[(2-phenoxyphenyl)-phenylmethylidene]amino]oxyethaneperoxoate
SMILESCC(C)(C)OOC(=O)CO/N=C(\c1ccccc1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C25H25NO5/c1-25(2,3)31-30-23(27)18-28-26-24(19-12-6-4-7-13-19)21-16-10-11-17-22(21)29-20-14-8-5-9-15-20/h4-17H,18H2,1-3H3/b26-24+
InChIKeyMOFYCGCRBXAVLK-SHHOIMCASA-N
MW419.48 g/mol
LogP5.52
Rot. Bonds8

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

tert-butyl 2-[(E)-[(2-phenoxyphenyl)-phenylmethylidene]amino]oxyethaneperoxoate (PubChem CID 10740769) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is tert-butyl 2-[(E)-[(2-phenoxyphenyl)-phenylmethylidene]amino]oxyethaneperoxoate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-[(2-phenoxyphenyl)-phenylmethylidene]amino]oxyethaneperoxoate
PubChem CID10740769
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Nametert-butyl 2-[(E)-[(2-phenoxyphenyl)-phenylmethylidene]amino]oxyethaneperoxoate
SMILESCC(C)(C)OOC(=O)CO/N=C(\c1ccccc1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C25H25NO5/c1-25(2,3)31-30-23(27)18-28-26-24(19-12-6-4-7-13-19)21-16-10-11-17-22(21)29-20-14-8-5-9-15-20/h4-17H,18H2,1-3H3/b26-24+
InChIKeyMOFYCGCRBXAVLK-SHHOIMCASA-N
XLogP5.52
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.52
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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Related Compounds

2-[(E)-[(2-phenoxyphenyl)-phenylmethylidene]amino]oxyacetic acid
CID 10783842
tert-butyl 2-[(E)-(2-phenoxyphenyl)methylideneamino]oxyethaneperoxoate
CID 10545313
benzoic acid;2-phenoxybenzoic acid
CID 160712085
(2-phenoxyphenyl)-phenylmethanone
CID 10802273
2-ethoxyimino-2-(2-phenoxyphenyl)acetamide
CID 73413307
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate
CID 124677420
tert-butyl (2S)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate
CID 124677421
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid
CID 175607611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-[(2-phenoxyphenyl)-phenylmethylidene]amino]oxyethaneperoxoate?
The IUPAC name of tert-butyl 2-[(E)-[(2-phenoxyphenyl)-phenylmethylidene]amino]oxyethaneperoxoate (CID 10740769) is tert-butyl 2-[(E)-[(2-phenoxyphenyl)-phenylmethylidene]amino]oxyethaneperoxoate.
What is the SMILES notation for tert-butyl 2-[(E)-[(2-phenoxyphenyl)-phenylmethylidene]amino]oxyethaneperoxoate?
The canonical SMILES for tert-butyl 2-[(E)-[(2-phenoxyphenyl)-phenylmethylidene]amino]oxyethaneperoxoate is CC(C)(C)OOC(=O)CO/N=C(\c1ccccc1)c1ccccc1Oc1ccccc1.
What is the InChIKey of tert-butyl 2-[(E)-[(2-phenoxyphenyl)-phenylmethylidene]amino]oxyethaneperoxoate?
The InChIKey is MOFYCGCRBXAVLK-SHHOIMCASA-N. The full InChI is InChI=1S/C25H25NO5/c1-25(2,3)31-30-23(27)18-28-26-24(19-12-6-4-7-13-19)21-16-10-11-17-22(21)29-20-14-8-5-9-15-20/h4-17H,18H2,1-3H3/b26-24+.
What are the key properties of tert-butyl 2-[(E)-[(2-phenoxyphenyl)-phenylmethylidene]amino]oxyethaneperoxoate?
tert-butyl 2-[(E)-[(2-phenoxyphenyl)-phenylmethylidene]amino]oxyethaneperoxoate has a molecular weight of 419.48 g/mol, XLogP of 5.52, 8 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)-phenylmethylidene]amino]oxyethaneperoxoate is sourced from PubChem (CID 10740769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).