4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile

C17H14ClNO2 — CID 62030810

IUPAC4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile
SMILESCc1cc(Cl)cc(C)c1OCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H14ClNO2/c1-11-7-15(18)8-12(2)17(11)21-10-16(20)14-5-3-13(9-19)4-6-14/h3-8H,10H2,1-2H3
InChIKeyOYJMUKKKJHSMDE-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.09
Rot. Bonds4

About 4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile

4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile (PubChem CID 62030810) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile
PubChem CID62030810
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile
SMILESCc1cc(Cl)cc(C)c1OCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H14ClNO2/c1-11-7-15(18)8-12(2)17(11)21-10-16(20)14-5-3-13(9-19)4-6-14/h3-8H,10H2,1-2H3
InChIKeyOYJMUKKKJHSMDE-UHFFFAOYSA-N
XLogP4.09
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
4-[2-(2-chloro-4-formylphenoxy)acetyl]benzonitrile
CID 62032745
1-(4-methylphenyl)-2-(2,4,6-trimethylphenoxy)ethanone
CID 63566170
3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760387
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile
CID 43612525
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 107659317
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile
CID 65126529
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
CID 43800326
3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile
CID 7757521

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile?
The IUPAC name of 4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile (CID 62030810) is 4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile is Cc1cc(Cl)cc(C)c1OCC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile?
The InChIKey is OYJMUKKKJHSMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-11-7-15(18)8-12(2)17(11)21-10-16(20)14-5-3-13(9-19)4-6-14/h3-8H,10H2,1-2H3.
What are the key properties of 4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile?
4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile has a molecular weight of 299.76 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile is sourced from PubChem (CID 62030810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).