[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate

C21H13ClN2O2 — CID 39113977

IUPAC[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate
SMILESN#C/C(=C/c1ccc(OC(=O)c2cccnc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H13ClN2O2/c22-19-5-1-3-16(12-19)18(13-23)11-15-6-8-20(9-7-15)26-21(25)17-4-2-10-24-14-17/h1-12,14H/b18-11-
InChIKeyUDTCTSNPBXMKOW-WQRHYEAKSA-N
MW360.80 g/mol
LogP5.02
Rot. Bonds4

About [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate

[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate (PubChem CID 39113977) has the molecular formula C21H13ClN2O2 and a molecular weight of 360.80 g/mol. Its IUPAC name is [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate
PubChem CID39113977
Molecular FormulaC21H13ClN2O2
Molecular Weight360.80 g/mol
Exact Mass360.07
IUPAC Name[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate
SMILESN#C/C(=C/c1ccc(OC(=O)c2cccnc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H13ClN2O2/c22-19-5-1-3-16(12-19)18(13-23)11-15-6-8-20(9-7-15)26-21(25)17-4-2-10-24-14-17/h1-12,14H/b18-11-
InChIKeyUDTCTSNPBXMKOW-WQRHYEAKSA-N
XLogP5.02
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.80
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate
CID 39114006
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate
CID 39114030
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
CID 4522806
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate
CID 39113964
[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate
CID 2826008
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 39114515
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate
CID 39114951
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
CID 39114892
(Z)-2-pyridin-3-yl-3-pyridin-4-ylprop-2-enenitrile
CID 19707387
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate
CID 39113841

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate (CID 39113977) is [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate is N#C/C(=C/c1ccc(OC(=O)c2cccnc2)cc1)c1cccc(Cl)c1.
What is the InChIKey of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate?
The InChIKey is UDTCTSNPBXMKOW-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H13ClN2O2/c22-19-5-1-3-16(12-19)18(13-23)11-15-6-8-20(9-7-15)26-21(25)17-4-2-10-24-14-17/h1-12,14H/b18-11-.
What are the key properties of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate?
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate has a molecular weight of 360.80 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 39113977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).