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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).