4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile

C17H15NO2 — CID 115610418

IUPAC4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
SMILESCC(=O)c1ccc(OCc2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C17H15NO2/c1-12-9-16(13(2)19)7-8-17(12)20-11-15-5-3-14(10-18)4-6-15/h3-9H,11H2,1-2H3
InChIKeyHOHSOUMAFZHOPI-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.65
Rot. Bonds4

About 4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile

4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile (PubChem CID 115610418) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
PubChem CID115610418
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
SMILESCC(=O)c1ccc(OCc2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C17H15NO2/c1-12-9-16(13(2)19)7-8-17(12)20-11-15-5-3-14(10-18)4-6-15/h3-9H,11H2,1-2H3
InChIKeyHOHSOUMAFZHOPI-UHFFFAOYSA-N
XLogP3.65
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile
CID 43237648
4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile
CID 155087147
4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
1-[4-[(2-methylphenoxy)methyl]phenyl]ethanone
CID 20716241
4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
CID 12813703
4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile
CID 155087139
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
1-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]ethanone
CID 82092576
4-[(4-cyano-2-ethoxyphenoxy)methyl]benzamide
CID 51263900
3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile
CID 115610587
4-[(2,4-dimethylphenoxy)methyl]benzoate
CID 7017094
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]butan-1-one
CID 82051586

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile?
The IUPAC name of 4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile (CID 115610418) is 4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile is CC(=O)c1ccc(OCc2ccc(C#N)cc2)c(C)c1.
What is the InChIKey of 4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile?
The InChIKey is HOHSOUMAFZHOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-12-9-16(13(2)19)7-8-17(12)20-11-15-5-3-14(10-18)4-6-15/h3-9H,11H2,1-2H3.
What are the key properties of 4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile?
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile has a molecular weight of 265.31 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 115610418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).