tert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate

C20H22ClN3O5 — CID 57031864

IUPACtert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate
SMILESCO/N=N/C(=O)C(C)(Oc1ncc(C(=O)OC(C)(C)C)cc1Cl)c1ccccc1
InChIInChI=1S/C20H22ClN3O5/c1-19(2,3)29-17(25)13-11-15(21)16(22-12-13)28-20(4,18(26)23-24-27-5)14-9-7-6-8-10-14/h6-12H,1-5H3/b24-23+
InChIKeyXLJFQDWTGDJXAP-WCWDXBQESA-N
MW419.87 g/mol
LogP4.52
Rot. Bonds6

About tert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate

tert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate (PubChem CID 57031864) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is tert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate
PubChem CID57031864
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Nametert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate
SMILESCO/N=N/C(=O)C(C)(Oc1ncc(C(=O)OC(C)(C)C)cc1Cl)c1ccccc1
InChIInChI=1S/C20H22ClN3O5/c1-19(2,3)29-17(25)13-11-15(21)16(22-12-13)28-20(4,18(26)23-24-27-5)14-9-7-6-8-10-14/h6-12H,1-5H3/b24-23+
InChIKeyXLJFQDWTGDJXAP-WCWDXBQESA-N
XLogP4.52
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 tert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate (CID 57031864) is tert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate is CO/N=N/C(=O)C(C)(Oc1ncc(C(=O)OC(C)(C)C)cc1Cl)c1ccccc1.
What is the InChIKey of tert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate?
The InChIKey is XLJFQDWTGDJXAP-WCWDXBQESA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-19(2,3)29-17(25)13-11-15(21)16(22-12-13)28-20(4,18(26)23-24-27-5)14-9-7-6-8-10-14/h6-12H,1-5H3/b24-23+.
What are the key properties of tert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate?
tert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate has a molecular weight of 419.87 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate is sourced from PubChem (CID 57031864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).