3-(3-acetylphenoxy)-4-methylbenzonitrile

C16H13NO2 — CID 107658586

IUPAC3-(3-acetylphenoxy)-4-methylbenzonitrile
SMILESCC(=O)c1cccc(Oc2cc(C#N)ccc2C)c1
InChIInChI=1S/C16H13NO2/c1-11-6-7-13(10-17)8-16(11)19-15-5-3-4-14(9-15)12(2)18/h3-9H,1-2H3
InChIKeyPRWSGYNXQNKTQU-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.86
Rot. Bonds3

About 3-(3-acetylphenoxy)-4-methylbenzonitrile

3-(3-acetylphenoxy)-4-methylbenzonitrile (PubChem CID 107658586) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(3-acetylphenoxy)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(3-acetylphenoxy)-4-methylbenzonitrile
PubChem CID107658586
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name3-(3-acetylphenoxy)-4-methylbenzonitrile
SMILESCC(=O)c1cccc(Oc2cc(C#N)ccc2C)c1
InChIInChI=1S/C16H13NO2/c1-11-6-7-13(10-17)8-16(11)19-15-5-3-4-14(9-15)12(2)18/h3-9H,1-2H3
InChIKeyPRWSGYNXQNKTQU-UHFFFAOYSA-N
XLogP3.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
4-(3-acetylphenoxy)-3-fluorobenzonitrile
CID 107665227
4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile
CID 79167595
3-(4-acetyl-2-chlorophenoxy)benzonitrile
CID 55131875
3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659207
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760397
1-[3-(2-fluoro-3-methylphenoxy)phenyl]ethanone
CID 107658623
4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile
CID 107658671
4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid
CID 107656653
3-hydroxy-4-(3-methylphenoxy)benzonitrile
CID 143183163
4-acetyl-2-(3-chlorophenoxy)benzonitrile
CID 146268738

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylphenoxy)-4-methylbenzonitrile?
The IUPAC name of 3-(3-acetylphenoxy)-4-methylbenzonitrile (CID 107658586) is 3-(3-acetylphenoxy)-4-methylbenzonitrile.
What is the SMILES notation for 3-(3-acetylphenoxy)-4-methylbenzonitrile?
The canonical SMILES for 3-(3-acetylphenoxy)-4-methylbenzonitrile is CC(=O)c1cccc(Oc2cc(C#N)ccc2C)c1.
What is the InChIKey of 3-(3-acetylphenoxy)-4-methylbenzonitrile?
The InChIKey is PRWSGYNXQNKTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-11-6-7-13(10-17)8-16(11)19-15-5-3-4-14(9-15)12(2)18/h3-9H,1-2H3.
What are the key properties of 3-(3-acetylphenoxy)-4-methylbenzonitrile?
3-(3-acetylphenoxy)-4-methylbenzonitrile has a molecular weight of 251.28 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylphenoxy)-4-methylbenzonitrile is sourced from PubChem (CID 107658586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).