ethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate

C21H16N2O3 — CID 2769125

IUPACethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Oc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H16N2O3/c1-2-25-21(24)18-13-16(14-22)20(26-17-11-7-4-8-12-17)23-19(18)15-9-5-3-6-10-15/h3-13H,2H2,1H3
InChIKeyVTKBDLHBAOQTAO-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.59
Rot. Bonds5

About ethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate

ethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate (PubChem CID 2769125) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate
PubChem CID2769125
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Nameethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Oc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H16N2O3/c1-2-25-21(24)18-13-16(14-22)20(26-17-11-7-4-8-12-17)23-19(18)15-9-5-3-6-10-15/h3-13H,2H2,1H3
InChIKeyVTKBDLHBAOQTAO-UHFFFAOYSA-N
XLogP4.59
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate (CID 2769125) is ethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(Oc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate?
The InChIKey is VTKBDLHBAOQTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-2-25-21(24)18-13-16(14-22)20(26-17-11-7-4-8-12-17)23-19(18)15-9-5-3-6-10-15/h3-13H,2H2,1H3.
What are the key properties of ethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate?
ethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-phenoxy-2-phenylpyridine-3-carboxylate is sourced from PubChem (CID 2769125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).