3-ethoxy-4-hexoxybenzonitrile

C15H21NO2 — CID 20993567

IUPAC3-ethoxy-4-hexoxybenzonitrile
SMILESCCCCCCOc1ccc(C#N)cc1OCC
InChIInChI=1S/C15H21NO2/c1-3-5-6-7-10-18-14-9-8-13(12-16)11-15(14)17-4-2/h8-9,11H,3-7,10H2,1-2H3
InChIKeyREWIFRABKRMITJ-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.92
Rot. Bonds8

About 3-ethoxy-4-hexoxybenzonitrile

3-ethoxy-4-hexoxybenzonitrile (PubChem CID 20993567) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-ethoxy-4-hexoxybenzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-hexoxybenzonitrile
PubChem CID20993567
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-ethoxy-4-hexoxybenzonitrile
SMILESCCCCCCOc1ccc(C#N)cc1OCC
InChIInChI=1S/C15H21NO2/c1-3-5-6-7-10-18-14-9-8-13(12-16)11-15(14)17-4-2/h8-9,11H,3-7,10H2,1-2H3
InChIKeyREWIFRABKRMITJ-UHFFFAOYSA-N
XLogP3.92
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.92
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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Related Compounds

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3-bromo-4-octoxybenzonitrile
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3-fluoro-4-nonoxybenzonitrile
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3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173
4-ethynyl-1,2-di(nonoxy)benzene
CID 15534924
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile
CID 2985466
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20986781
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-hexoxybenzonitrile?
The IUPAC name of 3-ethoxy-4-hexoxybenzonitrile (CID 20993567) is 3-ethoxy-4-hexoxybenzonitrile.
What is the SMILES notation for 3-ethoxy-4-hexoxybenzonitrile?
The canonical SMILES for 3-ethoxy-4-hexoxybenzonitrile is CCCCCCOc1ccc(C#N)cc1OCC.
What is the InChIKey of 3-ethoxy-4-hexoxybenzonitrile?
The InChIKey is REWIFRABKRMITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-5-6-7-10-18-14-9-8-13(12-16)11-15(14)17-4-2/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 3-ethoxy-4-hexoxybenzonitrile?
3-ethoxy-4-hexoxybenzonitrile has a molecular weight of 247.34 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-hexoxybenzonitrile is sourced from PubChem (CID 20993567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).