[2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate

C22H18N4O6 — CID 22300706

IUPAC[2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate
SMILESCCOc1cc(/C(=N\N)C(=O)c2ccncc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O6/c1-2-31-19-13-16(20(25-23)21(27)14-9-11-24-12-10-14)5-8-18(19)32-22(28)15-3-6-17(7-4-15)26(29)30/h3-13H,2,23H2,1H3/b25-20+
InChIKeyJVKPABOXWFNSCN-LKUDQCMESA-N
MW434.41 g/mol
LogP3.15
Rot. Bonds8

About [2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate

[2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate (PubChem CID 22300706) has the molecular formula C22H18N4O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is [2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate
PubChem CID22300706
Molecular FormulaC22H18N4O6
Molecular Weight434.41 g/mol
Exact Mass434.12
IUPAC Name[2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate
SMILESCCOc1cc(/C(=N\N)C(=O)c2ccncc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O6/c1-2-31-19-13-16(20(25-23)21(27)14-9-11-24-12-10-14)5-8-18(19)32-22(28)15-3-6-17(7-4-15)26(29)30/h3-13H,2,23H2,1H3/b25-20+
InChIKeyJVKPABOXWFNSCN-LKUDQCMESA-N
XLogP3.15
TPSA147.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_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 [2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate?
The IUPAC name of [2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate (CID 22300706) is [2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate is CCOc1cc(/C(=N\N)C(=O)c2ccncc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate?
The InChIKey is JVKPABOXWFNSCN-LKUDQCMESA-N. The full InChI is InChI=1S/C22H18N4O6/c1-2-31-19-13-16(20(25-23)21(27)14-9-11-24-12-10-14)5-8-18(19)32-22(28)15-3-6-17(7-4-15)26(29)30/h3-13H,2,23H2,1H3/b25-20+.
What are the key properties of [2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate?
[2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate has a molecular weight of 434.41 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate is sourced from PubChem (CID 22300706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).