[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate

C22H16N2O3 — CID 39115129

IUPAC[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate
SMILESCOc1ccccc1/C(C#N)=C\c1cccc(OC(=O)c2ccncc2)c1
InChIInChI=1S/C22H16N2O3/c1-26-21-8-3-2-7-20(21)18(15-23)13-16-5-4-6-19(14-16)27-22(25)17-9-11-24-12-10-17/h2-14H,1H3/b18-13-
InChIKeyJZZIBMIDBHSXCN-AQTBWJFISA-N
MW356.38 g/mol
LogP4.37
Rot. Bonds5

About [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate

[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate (PubChem CID 39115129) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate
PubChem CID39115129
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate
SMILESCOc1ccccc1/C(C#N)=C\c1cccc(OC(=O)c2ccncc2)c1
InChIInChI=1S/C22H16N2O3/c1-26-21-8-3-2-7-20(21)18(15-23)13-16-5-4-6-19(14-16)27-22(25)17-9-11-24-12-10-17/h2-14H,1H3/b18-13-
InChIKeyJZZIBMIDBHSXCN-AQTBWJFISA-N
XLogP4.37
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate
CID 39115127
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3,4-dimethylbenzoate
CID 39115103
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate
CID 39114983
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39115537
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate
CID 39115210
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39115104
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39115143
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39113074
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115141
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate?
The IUPAC name of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate (CID 39115129) is [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate?
The canonical SMILES for [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate is COc1ccccc1/C(C#N)=C\c1cccc(OC(=O)c2ccncc2)c1.
What is the InChIKey of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate?
The InChIKey is JZZIBMIDBHSXCN-AQTBWJFISA-N. The full InChI is InChI=1S/C22H16N2O3/c1-26-21-8-3-2-7-20(21)18(15-23)13-16-5-4-6-19(14-16)27-22(25)17-9-11-24-12-10-17/h2-14H,1H3/b18-13-.
What are the key properties of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate?
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 39115129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).