diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate

C18H21NO5 — CID 44825764

IUPACdiethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(Cc2ccccc2)CCC1=O
InChIInChI=1S/C18H21NO5/c1-3-23-17(21)15-14(20)10-11-19(16(15)18(22)24-4-2)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyFCRBHZYXRFPJCP-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.84
Rot. Bonds6

About diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate

diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate (PubChem CID 44825764) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate
PubChem CID44825764
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namediethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(Cc2ccccc2)CCC1=O
InChIInChI=1S/C18H21NO5/c1-3-23-17(21)15-14(20)10-11-19(16(15)18(22)24-4-2)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyFCRBHZYXRFPJCP-UHFFFAOYSA-N
XLogP1.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-Morpholinepentanoic acid, ethyl ester, hydrochloride
CID 5386796
Ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate
CID 44825763
dimethyl 1-[(1S)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835103
diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44549822
ethyl (2Z)-2-benzylidene-5-morpholin-4-yl-3-oxopentanoate
CID 5386797
Ethyl 6-(4-fluorophenyl)-1,2-dimethyl-4-oxopyridine-3-carboxylate
CID 20156784
1-(2,6-Difluorobenzyl)-2,6-dimethyl-3-ethoxycarbonyl-4-pyridone
CID 22327243
ethyl 1-[(4-fluorophenyl)methyl]-3,4-dioxo-2H-pyridine-5-carboxylate
CID 23185819
Tert-butyl 2-[2-(2,3-difluorophenyl)ethyl]-1-(2-ethoxy-2-oxoethyl)-5,6-dimethyl-4-oxopyridine-3-carboxylate
CID 140472163
dimethyl 1-[(1R)-1-[benzyl-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835081
tert-butyl (5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
CID 21678452
Methyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate
CID 10588178

Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate?
The IUPAC name of diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate (CID 44825764) is diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate?
The canonical SMILES for diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(Cc2ccccc2)CCC1=O.
What is the InChIKey of diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate?
The InChIKey is FCRBHZYXRFPJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-23-17(21)15-14(20)10-11-19(16(15)18(22)24-4-2)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate?
diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate is sourced from PubChem (CID 44825764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).