3-[(3-hexanoylphenoxy)methyl]benzonitrile

C20H21NO2 — CID 21288476

IUPAC3-[(3-hexanoylphenoxy)methyl]benzonitrile
SMILESCCCCCC(=O)c1cccc(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C20H21NO2/c1-2-3-4-11-20(22)18-9-6-10-19(13-18)23-15-17-8-5-7-16(12-17)14-21/h5-10,12-13H,2-4,11,15H2,1H3
InChIKeyLOOSJDMFVNTZEV-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.90
Rot. Bonds8

About 3-[(3-hexanoylphenoxy)methyl]benzonitrile

3-[(3-hexanoylphenoxy)methyl]benzonitrile (PubChem CID 21288476) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[(3-hexanoylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-hexanoylphenoxy)methyl]benzonitrile
PubChem CID21288476
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name3-[(3-hexanoylphenoxy)methyl]benzonitrile
SMILESCCCCCC(=O)c1cccc(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C20H21NO2/c1-2-3-4-11-20(22)18-9-6-10-19(13-18)23-15-17-8-5-7-16(12-17)14-21/h5-10,12-13H,2-4,11,15H2,1H3
InChIKeyLOOSJDMFVNTZEV-UHFFFAOYSA-N
XLogP4.90
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-hexanoylphenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(3-hexanoylphenoxy)methyl]benzonitrile (CID 21288476) is 3-[(3-hexanoylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-hexanoylphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(3-hexanoylphenoxy)methyl]benzonitrile is CCCCCC(=O)c1cccc(OCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[(3-hexanoylphenoxy)methyl]benzonitrile?
The InChIKey is LOOSJDMFVNTZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-2-3-4-11-20(22)18-9-6-10-19(13-18)23-15-17-8-5-7-16(12-17)14-21/h5-10,12-13H,2-4,11,15H2,1H3.
What are the key properties of 3-[(3-hexanoylphenoxy)methyl]benzonitrile?
3-[(3-hexanoylphenoxy)methyl]benzonitrile has a molecular weight of 307.39 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hexanoylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 21288476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).