2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile

C21H16N2O3 — CID 135753503

IUPAC2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile
SMILESCCOc1nc(-c2ccccc(=O)c2O)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C21H16N2O3/c1-2-26-21-17(13-22)16(14-8-4-3-5-9-14)12-18(23-21)15-10-6-7-11-19(24)20(15)25/h3-12H,2H2,1H3,(H,24,25)
InChIKeyLMCLCQWKMCREGR-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.75
Rot. Bonds4

About 2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile

2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile (PubChem CID 135753503) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile
PubChem CID135753503
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile
SMILESCCOc1nc(-c2ccccc(=O)c2O)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C21H16N2O3/c1-2-26-21-17(13-22)16(14-8-4-3-5-9-14)12-18(23-21)15-10-6-7-11-19(24)20(15)25/h3-12H,2H2,1H3,(H,24,25)
InChIKeyLMCLCQWKMCREGR-UHFFFAOYSA-N
XLogP3.75
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-2-methoxypyridine-3-carbonitrile
CID 135753499
6-(4-bromophenyl)-2-ethoxy-4-phenylpyridine-3-carbonitrile
CID 3112245
6-(2-chlorophenyl)-2-ethoxy-4-pyridin-3-ylpyridine-3-carbonitrile
CID 171429616
2-ethoxy-6-oxo-4-phenylindeno[1,2-b][1,8]naphthyridine-3-carbonitrile
CID 15261533
2-ethyl-4,6-diphenylpyridine-3-carbonitrile
CID 102404081
6-azulen-1-yl-2-methoxy-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 10641600
4-(3-bromophenyl)-6-(4-chlorophenyl)-2-ethoxypyridine-3-carbonitrile
CID 4266918
4-(2-hydroxyphenyl)-2-methoxy-6-phenylpyridine-3-carbonitrile
CID 135692578
2-amino-6-ethoxy-4-(2-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 137301601
2-ethoxy-4-(4-fluorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 10969383
4-(3-chlorophenyl)-2-ethoxy-6-(3-methoxyphenyl)pyridine-3-carbonitrile
CID 4096252
2-methoxy-4-naphthalen-1-yl-6-phenylpyridine-3-carbonitrile
CID 14066095

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile (CID 135753503) is 2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile is CCOc1nc(-c2ccccc(=O)c2O)cc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is LMCLCQWKMCREGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-2-26-21-17(13-22)16(14-8-4-3-5-9-14)12-18(23-21)15-10-6-7-11-19(24)20(15)25/h3-12H,2H2,1H3,(H,24,25).
What are the key properties of 2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile?
2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 344.37 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 135753503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).