ethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate

C16H19NO3 — CID 10016122

IUPACethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccccc2)C(C)N1C
InChIInChI=1S/C16H19NO3/c1-4-20-16(19)15-14(18)10-13(11(2)17(15)3)12-8-6-5-7-9-12/h5-11,15H,4H2,1-3H3
InChIKeyXDFYRRGTGGLWGP-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.90
Rot. Bonds3

About ethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate

ethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate (PubChem CID 10016122) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate
PubChem CID10016122
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccccc2)C(C)N1C
InChIInChI=1S/C16H19NO3/c1-4-20-16(19)15-14(18)10-13(11(2)17(15)3)12-8-6-5-7-9-12/h5-11,15H,4H2,1-3H3
InChIKeyXDFYRRGTGGLWGP-UHFFFAOYSA-N
XLogP1.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate?
The IUPAC name of ethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate (CID 10016122) is ethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate.
What is the SMILES notation for ethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate?
The canonical SMILES for ethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccccc2)C(C)N1C.
What is the InChIKey of ethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate?
The InChIKey is XDFYRRGTGGLWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-20-16(19)15-14(18)10-13(11(2)17(15)3)12-8-6-5-7-9-12/h5-11,15H,4H2,1-3H3.
What are the key properties of ethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate?
ethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,6-dimethyl-3-oxo-5-phenyl-2,6-dihydropyridine-2-carboxylate is sourced from PubChem (CID 10016122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).