(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile

C17H15Cl2NO — CID 125465890

IUPAC(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile
SMILESCOc1ccc(CC[C@H](C#N)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H15Cl2NO/c1-21-15-7-3-12(4-8-15)2-5-13(11-20)16-9-6-14(18)10-17(16)19/h3-4,6-10,13H,2,5H2,1H3/t13-/m1/s1
InChIKeyGVACCVXEEANPKS-CYBMUJFWSA-N
MW320.22 g/mol
LogP5.24
Rot. Bonds5

About (2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile

(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile (PubChem CID 125465890) has the molecular formula C17H15Cl2NO and a molecular weight of 320.22 g/mol. Its IUPAC name is (2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile.

Molecular Properties

Compound Name(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile
PubChem CID125465890
Molecular FormulaC17H15Cl2NO
Molecular Weight320.22 g/mol
Exact Mass319.05
IUPAC Name(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile
SMILESCOc1ccc(CC[C@H](C#N)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H15Cl2NO/c1-21-15-7-3-12(4-8-15)2-5-13(11-20)16-9-6-14(18)10-17(16)19/h3-4,6-10,13H,2,5H2,1H3/t13-/m1/s1
InChIKeyGVACCVXEEANPKS-CYBMUJFWSA-N
XLogP5.24
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.22
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butyl] methanesulfonate
CID 125466027
2-(2,4-dichlorophenyl)-5-phenylpentanenitrile
CID 82137198
2-chloro-1-[1-chloro-3-(4-methoxyphenyl)propyl]-4-methoxybenzene
CID 63434589
1-(5-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 114886007
2-(5-chloro-2-methoxyphenyl)-5-phenylpentanenitrile
CID 82137909
(2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile
CID 129362493
1,4-dichloro-2-[2-(4-methoxyphenyl)ethoxy]benzene
CID 71628376
2,4-dichlorobenzaldehyde;2-(4-methoxyphenyl)ethanamine
CID 23291615
1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4-difluorobenzene
CID 63433827
1-chloro-3-[2-(4-methoxyphenyl)ethyl]benzene
CID 131860634
2-(2,4-dichlorophenyl)-3-(2,5-dimethylphenyl)propanenitrile
CID 82141328
2-(2,4-dichlorophenyl)-2-(4-methoxyanilino)ethanol
CID 61044772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile?
The IUPAC name of (2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile (CID 125465890) is (2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile.
What is the SMILES notation for (2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile?
The canonical SMILES for (2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile is COc1ccc(CC[C@H](C#N)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile?
The InChIKey is GVACCVXEEANPKS-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15Cl2NO/c1-21-15-7-3-12(4-8-15)2-5-13(11-20)16-9-6-14(18)10-17(16)19/h3-4,6-10,13H,2,5H2,1H3/t13-/m1/s1.
What are the key properties of (2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile?
(2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile has a molecular weight of 320.22 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)butanenitrile is sourced from PubChem (CID 125465890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).