ethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate

C21H16N2O3 — CID 12550721

IUPACethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(=O)c(C#N)c1-c1ccccc1
InChIInChI=1S/C21H16N2O3/c1-2-26-21(25)18-17(14-9-5-3-6-10-14)16(13-22)20(24)23-19(18)15-11-7-4-8-12-15/h3-12H,2H2,1H3,(H,23,24)
InChIKeyICCQLGNBBJWZOK-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.76
Rot. Bonds4

About ethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate

ethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate (PubChem CID 12550721) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate
PubChem CID12550721
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Nameethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(=O)c(C#N)c1-c1ccccc1
InChIInChI=1S/C21H16N2O3/c1-2-26-21(25)18-17(14-9-5-3-6-10-14)16(13-22)20(24)23-19(18)15-11-7-4-8-12-15/h3-12H,2H2,1H3,(H,23,24)
InChIKeyICCQLGNBBJWZOK-UHFFFAOYSA-N
XLogP3.76
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate (CID 12550721) is ethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)[nH]c(=O)c(C#N)c1-c1ccccc1.
What is the InChIKey of ethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate?
The InChIKey is ICCQLGNBBJWZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-2-26-21(25)18-17(14-9-5-3-6-10-14)16(13-22)20(24)23-19(18)15-11-7-4-8-12-15/h3-12H,2H2,1H3,(H,23,24).
What are the key properties of ethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate?
ethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-oxo-2,4-diphenyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 12550721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).