4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile

C28H19Cl2N3 — CID 163449373

IUPAC4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile
SMILESN#Cc1ccc(CCC(c2cccnc2)c2ccc(C#N)c(-c3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C28H19Cl2N3/c29-27-5-1-4-25(28(27)30)26-15-21(11-12-22(26)17-32)24(23-3-2-14-33-18-23)13-10-19-6-8-20(16-31)9-7-19/h1-9,11-12,14-15,18,24H,10,13H2
InChIKeyBFHJYAVGPYPMGS-UHFFFAOYSA-N
MW468.39 g/mol
LogP7.56
Rot. Bonds6

About 4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile

4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile (PubChem CID 163449373) has the molecular formula C28H19Cl2N3 and a molecular weight of 468.39 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile
PubChem CID163449373
Molecular FormulaC28H19Cl2N3
Molecular Weight468.39 g/mol
Exact Mass467.10
IUPAC Name4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile
SMILESN#Cc1ccc(CCC(c2cccnc2)c2ccc(C#N)c(-c3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C28H19Cl2N3/c29-27-5-1-4-25(28(27)30)26-15-21(11-12-22(26)17-32)24(23-3-2-14-33-18-23)13-10-19-6-8-20(16-31)9-7-19/h1-9,11-12,14-15,18,24H,10,13H2
InChIKeyBFHJYAVGPYPMGS-UHFFFAOYSA-N
XLogP7.56
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.39
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile?
The IUPAC name of 4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile (CID 163449373) is 4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile.
What is the SMILES notation for 4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile?
The canonical SMILES for 4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile is N#Cc1ccc(CCC(c2cccnc2)c2ccc(C#N)c(-c3cccc(Cl)c3Cl)c2)cc1.
What is the InChIKey of 4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile?
The InChIKey is BFHJYAVGPYPMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2N3/c29-27-5-1-4-25(28(27)30)26-15-21(11-12-22(26)17-32)24(23-3-2-14-33-18-23)13-10-19-6-8-20(16-31)9-7-19/h1-9,11-12,14-15,18,24H,10,13H2.
What are the key properties of 4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile?
4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile has a molecular weight of 468.39 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile is sourced from PubChem (CID 163449373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).