diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate

C20H21NO7 — CID 129129880

IUPACdiethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate
SMILESCCOC(=O)c1cn(CC=O)c(C(=O)OCC)c(OCc2ccccc2)c1=O
InChIInChI=1S/C20H21NO7/c1-3-26-19(24)15-12-21(10-11-22)16(20(25)27-4-2)18(17(15)23)28-13-14-8-6-5-7-9-14/h5-9,11-12H,3-4,10,13H2,1-2H3
InChIKeyGVDLYOKWEOCIEF-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.98
Rot. Bonds9

About diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate

diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate (PubChem CID 129129880) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate
PubChem CID129129880
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Namediethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate
SMILESCCOC(=O)c1cn(CC=O)c(C(=O)OCC)c(OCc2ccccc2)c1=O
InChIInChI=1S/C20H21NO7/c1-3-26-19(24)15-12-21(10-11-22)16(20(25)27-4-2)18(17(15)23)28-13-14-8-6-5-7-9-14/h5-9,11-12H,3-4,10,13H2,1-2H3
InChIKeyGVDLYOKWEOCIEF-UHFFFAOYSA-N
XLogP1.98
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate
CID 157330935
5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylic acid
CID 152765811
diethyl 4-oxo-3-phenylmethoxy-1H-pyridine-2,5-dicarboxylate
CID 129086322
1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid
CID 134830452
methyl 5-carbamoyl-4-oxo-1-(2-oxopropyl)-3-phenylmethoxypyridine-2-carboxylate
CID 130400183
ethyl 1-amino-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 134464571
diethyl 1-[[(4S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate
CID 121430552
5-O-ethyl 2-O-methyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate
CID 129129992
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
2-(4-ethoxycarbonyl-6-methyl-2-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid
CID 122441506
ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,7-diene-7-carboxylate
CID 135277903
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841

Frequently Asked Questions

What is the IUPAC name of diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate?
The IUPAC name of diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate (CID 129129880) is diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate.
What is the SMILES notation for diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate?
The canonical SMILES for diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate is CCOC(=O)c1cn(CC=O)c(C(=O)OCC)c(OCc2ccccc2)c1=O.
What is the InChIKey of diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate?
The InChIKey is GVDLYOKWEOCIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7/c1-3-26-19(24)15-12-21(10-11-22)16(20(25)27-4-2)18(17(15)23)28-13-14-8-6-5-7-9-14/h5-9,11-12H,3-4,10,13H2,1-2H3.
What are the key properties of diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate?
diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate has a molecular weight of 387.39 g/mol, XLogP of 1.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate is sourced from PubChem (CID 129129880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).