(2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate

C19H16N2O4 — CID 135468035

IUPAC(2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate
SMILESCCOC(=O)/C(=C1/N=C([O-])C=C(c2ccccc2)O1)[n+]1ccccc1
InChIInChI=1S/C19H16N2O4/c1-2-24-19(23)17(21-11-7-4-8-12-21)18-20-16(22)13-15(25-18)14-9-5-3-6-10-14/h3-13H,2H2,1H3
InChIKeyBOWWGZGMQIBEMM-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.49
Rot. Bonds4

About (2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate

(2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate (PubChem CID 135468035) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate.

Molecular Properties

Compound Name(2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate
PubChem CID135468035
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate
SMILESCCOC(=O)/C(=C1/N=C([O-])C=C(c2ccccc2)O1)[n+]1ccccc1
InChIInChI=1S/C19H16N2O4/c1-2-24-19(23)17(21-11-7-4-8-12-21)18-20-16(22)13-15(25-18)14-9-5-3-6-10-14/h3-13H,2H2,1H3
InChIKeyBOWWGZGMQIBEMM-UHFFFAOYSA-N
XLogP1.49
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate?
The IUPAC name of (2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate (CID 135468035) is (2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate.
What is the SMILES notation for (2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate?
The canonical SMILES for (2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate is CCOC(=O)/C(=C1/N=C([O-])C=C(c2ccccc2)O1)[n+]1ccccc1.
What is the InChIKey of (2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate?
The InChIKey is BOWWGZGMQIBEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-2-24-19(23)17(21-11-7-4-8-12-21)18-20-16(22)13-15(25-18)14-9-5-3-6-10-14/h3-13H,2H2,1H3.
What are the key properties of (2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate?
(2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate has a molecular weight of 336.35 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-oxazin-4-olate is sourced from PubChem (CID 135468035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).