2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile

C18H18ClNO — CID 82137092

IUPAC2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile
SMILESCc1cccc(C)c1OCCC(C#N)c1ccccc1Cl
InChIInChI=1S/C18H18ClNO/c1-13-6-5-7-14(2)18(13)21-11-10-15(12-20)16-8-3-4-9-17(16)19/h3-9,15H,10-11H2,1-2H3
InChIKeyVHSWVMFODKTYRB-UHFFFAOYSA-N
MW299.80 g/mol
LogP5.03
Rot. Bonds5

About 2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile

2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile (PubChem CID 82137092) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile
PubChem CID82137092
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile
SMILESCc1cccc(C)c1OCCC(C#N)c1ccccc1Cl
InChIInChI=1S/C18H18ClNO/c1-13-6-5-7-14(2)18(13)21-11-10-15(12-20)16-8-3-4-9-17(16)19/h3-9,15H,10-11H2,1-2H3
InChIKeyVHSWVMFODKTYRB-UHFFFAOYSA-N
XLogP5.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.80
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,6-dimethylphenoxy)-2-(2-methoxyphenyl)butanenitrile
CID 82137685
3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile
CID 82137729
4-(4-methylphenoxy)-2-(2-methylphenyl)butanenitrile
CID 82137294
2-(2-methylphenyl)-4-(4-propan-2-ylphenoxy)butanenitrile
CID 82137348
2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile
CID 82137183
4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile
CID 82137344
2-(2-chlorophenyl)-3-(4-methylphenyl)propanenitrile
CID 82088876
2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile
CID 82137279
2-amino-4-(2,6-dichlorophenoxy)butanenitrile
CID 82023057
3-(2,6-dimethylphenoxy)-1-phenylpropan-1-ol
CID 116693276
4-(2,5-dimethylphenoxy)-2-(2-methoxyphenyl)butanenitrile
CID 82137686
5-(3-methoxyphenoxy)-2-(2-methylphenyl)pentanenitrile
CID 82137321

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile?
The IUPAC name of 2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile (CID 82137092) is 2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile is Cc1cccc(C)c1OCCC(C#N)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile?
The InChIKey is VHSWVMFODKTYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-13-6-5-7-14(2)18(13)21-11-10-15(12-20)16-8-3-4-9-17(16)19/h3-9,15H,10-11H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile?
2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile has a molecular weight of 299.80 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile is sourced from PubChem (CID 82137092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).