ethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate

C20H21NO6 — CID 88501482

IUPACethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(=O)c(C(C)=O)c1C(C=O)OCC
InChIInChI=1S/C20H21NO6/c1-4-26-14(11-22)16-15(12(3)23)19(24)21-18(13-9-7-6-8-10-13)17(16)20(25)27-5-2/h6-11,14H,4-5H2,1-3H3,(H,21,24)
InChIKeyOJZHMBVBFNLXLD-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.70
Rot. Bonds8

About ethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate

ethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate (PubChem CID 88501482) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is ethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
PubChem CID88501482
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Nameethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(=O)c(C(C)=O)c1C(C=O)OCC
InChIInChI=1S/C20H21NO6/c1-4-26-14(11-22)16-15(12(3)23)19(24)21-18(13-9-7-6-8-10-13)17(16)20(25)27-5-2/h6-11,14H,4-5H2,1-3H3,(H,21,24)
InChIKeyOJZHMBVBFNLXLD-UHFFFAOYSA-N
XLogP2.70
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate (CID 88501482) is ethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)[nH]c(=O)c(C(C)=O)c1C(C=O)OCC.
What is the InChIKey of ethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
The InChIKey is OJZHMBVBFNLXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-4-26-14(11-22)16-15(12(3)23)19(24)21-18(13-9-7-6-8-10-13)17(16)20(25)27-5-2/h6-11,14H,4-5H2,1-3H3,(H,21,24).
What are the key properties of ethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
ethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-(1-ethoxy-2-oxoethyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 88501482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).