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

C18H23NO8 — CID 67907903

IUPACethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)Cc1[nH]c(=O)c(C(C)=O)c(CC(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C18H23NO8/c1-5-25-13(21)8-11-15(10(4)20)17(23)19-12(9-14(22)26-6-2)16(11)18(24)27-7-3/h5-9H2,1-4H3,(H,19,23)
InChIKeyXQXHPKYNZKTFTG-UHFFFAOYSA-N
MW381.38 g/mol
LogP0.97
Rot. Bonds9

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

ethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 67907903) has the molecular formula C18H23NO8 and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate
PubChem CID67907903
Molecular FormulaC18H23NO8
Molecular Weight381.38 g/mol
Exact Mass381.14
IUPAC Nameethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)Cc1[nH]c(=O)c(C(C)=O)c(CC(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C18H23NO8/c1-5-25-13(21)8-11-15(10(4)20)17(23)19-12(9-14(22)26-6-2)16(11)18(24)27-7-3/h5-9H2,1-4H3,(H,19,23)
InChIKeyXQXHPKYNZKTFTG-UHFFFAOYSA-N
XLogP0.97
TPSA128.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate
CID 70534092
ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate
CID 70535337
ethyl 5-acetamido-2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 10873514
ethyl 4-hydroxy-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 54694602
ethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
CID 86601098
ethyl 5-ethyl-4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carboxylate;molecular hydrogen
CID 144616781
ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate
CID 133101822
diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate
CID 134831153
diethyl 6-methyl-5-nitro-2-oxo-1H-pyridine-3,4-dicarboxylate
CID 19935590
ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate
CID 616623
ethyl 2-(3-ethyl-1H-indol-2-yl)acetate
CID 15424486
ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106060

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate (CID 67907903) is ethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)Cc1[nH]c(=O)c(C(C)=O)c(CC(=O)OCC)c1C(=O)OCC.
What is the InChIKey of ethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is XQXHPKYNZKTFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO8/c1-5-25-13(21)8-11-15(10(4)20)17(23)19-12(9-14(22)26-6-2)16(11)18(24)27-7-3/h5-9H2,1-4H3,(H,19,23).
What are the key properties of ethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate?
ethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 0.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 67907903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).