2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile

C18H18ClNO — CID 82137068

IUPAC2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile
SMILESCc1ccc(C)c(OCCC(C#N)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO/c1-13-3-4-14(2)18(11-13)21-10-9-16(12-20)15-5-7-17(19)8-6-15/h3-8,11,16H,9-10H2,1-2H3
InChIKeyLOTWTSSTJUZDQU-UHFFFAOYSA-N
MW299.80 g/mol
LogP5.03
Rot. Bonds5

About 2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile

2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile (PubChem CID 82137068) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile
PubChem CID82137068
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile
SMILESCc1ccc(C)c(OCCC(C#N)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO/c1-13-3-4-14(2)18(11-13)21-10-9-16(12-20)15-5-7-17(19)8-6-15/h3-8,11,16H,9-10H2,1-2H3
InChIKeyLOTWTSSTJUZDQU-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-(2,5-dimethylphenoxy)-2-phenylbutanenitrile
CID 82136950
4-(2-chloro-5-methylphenoxy)-2-(4-methylphenyl)butanenitrile
CID 82137047
4-(2,5-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137871
4-(2,5-dimethylphenoxy)-2-(2-methoxyphenyl)butanenitrile
CID 82137686
2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile
CID 82137183
4-(2,4-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137872
3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile
CID 82137731
4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137559
2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137627
2-(3,3-diethoxypropoxy)-1,4-dimethylbenzene
CID 11779994
4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile
CID 82137019
3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile
CID 82137701

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile (CID 82137068) is 2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile is Cc1ccc(C)c(OCCC(C#N)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile?
The InChIKey is LOTWTSSTJUZDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-13-3-4-14(2)18(11-13)21-10-9-16(12-20)15-5-7-17(19)8-6-15/h3-8,11,16H,9-10H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile?
2-(4-chlorophenyl)-4-(2,5-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-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile is sourced from PubChem (CID 82137068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).