4-[(4-propanoylphenoxy)methyl]benzonitrile

C17H15NO2 — CID 2109847

IUPAC4-[(4-propanoylphenoxy)methyl]benzonitrile
SMILESCCC(=O)c1ccc(OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H15NO2/c1-2-17(19)15-7-9-16(10-8-15)20-12-14-5-3-13(11-18)4-6-14/h3-10H,2,12H2,1H3
InChIKeyPFCLEGQIQHHHOL-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.73
Rot. Bonds5

About 4-[(4-propanoylphenoxy)methyl]benzonitrile

4-[(4-propanoylphenoxy)methyl]benzonitrile (PubChem CID 2109847) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[(4-propanoylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-propanoylphenoxy)methyl]benzonitrile
PubChem CID2109847
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name4-[(4-propanoylphenoxy)methyl]benzonitrile
SMILESCCC(=O)c1ccc(OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H15NO2/c1-2-17(19)15-7-9-16(10-8-15)20-12-14-5-3-13(11-18)4-6-14/h3-10H,2,12H2,1H3
InChIKeyPFCLEGQIQHHHOL-UHFFFAOYSA-N
XLogP3.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-propanoylphenoxy)methyl]benzonitrile?
The IUPAC name of 4-[(4-propanoylphenoxy)methyl]benzonitrile (CID 2109847) is 4-[(4-propanoylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-propanoylphenoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(4-propanoylphenoxy)methyl]benzonitrile is CCC(=O)c1ccc(OCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(4-propanoylphenoxy)methyl]benzonitrile?
The InChIKey is PFCLEGQIQHHHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-2-17(19)15-7-9-16(10-8-15)20-12-14-5-3-13(11-18)4-6-14/h3-10H,2,12H2,1H3.
What are the key properties of 4-[(4-propanoylphenoxy)methyl]benzonitrile?
4-[(4-propanoylphenoxy)methyl]benzonitrile has a molecular weight of 265.31 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propanoylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 2109847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).