4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile

C17H15NO2 — CID 79167595

IUPAC4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile
SMILESCC(=O)c1cccc(Oc2c(C)cc(C#N)cc2C)c1
InChIInChI=1S/C17H15NO2/c1-11-7-14(10-18)8-12(2)17(11)20-16-6-4-5-15(9-16)13(3)19/h4-9H,1-3H3
InChIKeyUKSRJVSBGMYRLU-UHFFFAOYSA-N
MW265.31 g/mol
LogP4.17
Rot. Bonds3

About 4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile

4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile (PubChem CID 79167595) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile
PubChem CID79167595
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile
SMILESCC(=O)c1cccc(Oc2c(C)cc(C#N)cc2C)c1
InChIInChI=1S/C17H15NO2/c1-11-7-14(10-18)8-12(2)17(11)20-16-6-4-5-15(9-16)13(3)19/h4-9H,1-3H3
InChIKeyUKSRJVSBGMYRLU-UHFFFAOYSA-N
XLogP4.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-acetylphenoxy)-4-methylbenzonitrile
CID 107658586
4-(3-acetylphenoxy)-3-fluorobenzonitrile
CID 107665227
1-[3-(2-fluoro-3-methylphenoxy)phenyl]ethanone
CID 107658623
3-(4-acetyl-2-chlorophenoxy)benzonitrile
CID 55131875
2-(3-acetylphenoxy)pyridine-3-carbonitrile
CID 18194838
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
1-(3-hydroperoxyphenyl)ethanone
CID 21289599
3-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103567890
4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile
CID 2806212
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
3-[(4-cyano-6-methyl-2-pyridinyl)oxy]benzoic acid
CID 114770378

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile (CID 79167595) is 4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile is CC(=O)c1cccc(Oc2c(C)cc(C#N)cc2C)c1.
What is the InChIKey of 4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile?
The InChIKey is UKSRJVSBGMYRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-11-7-14(10-18)8-12(2)17(11)20-16-6-4-5-15(9-16)13(3)19/h4-9H,1-3H3.
What are the key properties of 4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile?
4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile has a molecular weight of 265.31 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 79167595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).