(E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate

C16H19NO3 — CID 134923915

IUPAC(E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate
SMILESCOC(=O)/C(=C(\[O-])c1ccccc1)[N+]1=C(C)CCCC1
InChIInChI=1S/C16H19NO3/c1-12-8-6-7-11-17(12)14(16(19)20-2)15(18)13-9-4-3-5-10-13/h3-5,9-10H,6-8,11H2,1-2H3
InChIKeyZEFWVROBDVSZAG-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.55
Rot. Bonds3

About (E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate

(E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate (PubChem CID 134923915) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate
PubChem CID134923915
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate
SMILESCOC(=O)/C(=C(\[O-])c1ccccc1)[N+]1=C(C)CCCC1
InChIInChI=1S/C16H19NO3/c1-12-8-6-7-11-17(12)14(16(19)20-2)15(18)13-9-4-3-5-10-13/h3-5,9-10H,6-8,11H2,1-2H3
InChIKeyZEFWVROBDVSZAG-UHFFFAOYSA-N
XLogP1.55
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate?
The IUPAC name of (E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate (CID 134923915) is (E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate.
What is the SMILES notation for (E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate?
The canonical SMILES for (E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate is COC(=O)/C(=C(\[O-])c1ccccc1)[N+]1=C(C)CCCC1.
What is the InChIKey of (E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate?
The InChIKey is ZEFWVROBDVSZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12-8-6-7-11-17(12)14(16(19)20-2)15(18)13-9-4-3-5-10-13/h3-5,9-10H,6-8,11H2,1-2H3.
What are the key properties of (E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate?
(E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate has a molecular weight of 273.33 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxy-2-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3-oxo-1-phenylprop-1-en-1-olate is sourced from PubChem (CID 134923915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).