ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate

C22H21NO3 — CID 6149617

IUPACethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C/C(=C\c2ccccc2)C(=O)N(C)C1c1ccccc1
InChIInChI=1S/C22H21NO3/c1-3-26-22(25)19-15-18(14-16-10-6-4-7-11-16)21(24)23(2)20(19)17-12-8-5-9-13-17/h4-15,20H,3H2,1-2H3/b18-14+
InChIKeySJLMIOUFVLFDBN-NBVRZTHBSA-N
MW347.41 g/mol
LogP3.77
Rot. Bonds4

About ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate

ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate (PubChem CID 6149617) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate
PubChem CID6149617
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Nameethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C/C(=C\c2ccccc2)C(=O)N(C)C1c1ccccc1
InChIInChI=1S/C22H21NO3/c1-3-26-22(25)19-15-18(14-16-10-6-4-7-11-16)21(24)23(2)20(19)17-12-8-5-9-13-17/h4-15,20H,3H2,1-2H3/b18-14+
InChIKeySJLMIOUFVLFDBN-NBVRZTHBSA-N
XLogP3.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate?
The IUPAC name of ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate (CID 6149617) is ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate?
The canonical SMILES for ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate is CCOC(=O)C1=C/C(=C\c2ccccc2)C(=O)N(C)C1c1ccccc1.
What is the InChIKey of ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate?
The InChIKey is SJLMIOUFVLFDBN-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H21NO3/c1-3-26-22(25)19-15-18(14-16-10-6-4-7-11-16)21(24)23(2)20(19)17-12-8-5-9-13-17/h4-15,20H,3H2,1-2H3/b18-14+.
What are the key properties of ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate?
ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-5-benzylidene-1-methyl-6-oxo-2-phenyl-2H-pyridine-3-carboxylate is sourced from PubChem (CID 6149617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).