2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile

C24H22Cl2N2 — CID 23047293

IUPAC2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile
SMILESCCC(CC(C#N)(Cc1cccnc1)c1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C24H22Cl2N2/c1-2-19(20-8-4-3-5-9-20)15-24(17-27,14-18-7-6-12-28-16-18)22-11-10-21(25)13-23(22)26/h3-13,16,19H,2,14-15H2,1H3
InChIKeyFMERQNCENQMKND-UHFFFAOYSA-N
MW409.36 g/mol
LogP6.98
Rot. Bonds7

About 2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile

2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile (PubChem CID 23047293) has the molecular formula C24H22Cl2N2 and a molecular weight of 409.36 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile
PubChem CID23047293
Molecular FormulaC24H22Cl2N2
Molecular Weight409.36 g/mol
Exact Mass408.12
IUPAC Name2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile
SMILESCCC(CC(C#N)(Cc1cccnc1)c1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C24H22Cl2N2/c1-2-19(20-8-4-3-5-9-20)15-24(17-27,14-18-7-6-12-28-16-18)22-11-10-21(25)13-23(22)26/h3-13,16,19H,2,14-15H2,1H3
InChIKeyFMERQNCENQMKND-UHFFFAOYSA-N
XLogP6.98
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.36
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chlorophenyl)-2-(pyridin-3-ylmethyl)pentanenitrile
CID 23047304
5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile
CID 23047331
2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
CID 117048305
2-(3-chlorophenyl)-2-methyl-3-phenyl-4-pyridin-3-ylbutanenitrile
CID 70448206
4-phenyl-2-pyridin-3-ylhexanenitrile
CID 11658866
(2S,4S)-4-phenyl-2-pyridin-3-ylhexanenitrile
CID 129384028
2-(2,5-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropan-1-amine
CID 117048430
3-butan-2-ylsulfanyl-2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
CID 172690319
2-[(4-chlorophenyl)methyl]-2-phenyl-3-pyrazin-2-ylpropanenitrile
CID 22366014
3-[(2,5-dichlorophenyl)methyl]pyridine
CID 102311529
3-(2,2-dimethylpropyl)pyridine;methane
CID 160666805
2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile
CID 23047349

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile?
The IUPAC name of 2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile (CID 23047293) is 2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile?
The canonical SMILES for 2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile is CCC(CC(C#N)(Cc1cccnc1)c1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile?
The InChIKey is FMERQNCENQMKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2/c1-2-19(20-8-4-3-5-9-20)15-24(17-27,14-18-7-6-12-28-16-18)22-11-10-21(25)13-23(22)26/h3-13,16,19H,2,14-15H2,1H3.
What are the key properties of 2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile?
2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile has a molecular weight of 409.36 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-4-phenyl-2-(pyridin-3-ylmethyl)hexanenitrile is sourced from PubChem (CID 23047293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).