3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile

C18H19NO4 — CID 20993127

IUPAC3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
SMILESCCOc1ccccc1OCCOc1cc(C#N)ccc1OC
InChIInChI=1S/C18H19NO4/c1-3-21-16-6-4-5-7-17(16)22-10-11-23-18-12-14(13-19)8-9-15(18)20-2/h4-9,12H,3,10-11H2,1-2H3
InChIKeySKQMRCNARROHLT-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.42
Rot. Bonds8

About 3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile

3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile (PubChem CID 20993127) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
PubChem CID20993127
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
SMILESCCOc1ccccc1OCCOc1cc(C#N)ccc1OC
InChIInChI=1S/C18H19NO4/c1-3-21-16-6-4-5-7-17(16)22-10-11-23-18-12-14(13-19)8-9-15(18)20-2/h4-9,12H,3,10-11H2,1-2H3
InChIKeySKQMRCNARROHLT-UHFFFAOYSA-N
XLogP3.42
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile
CID 2985466
3-ethoxy-4-[(2-methoxyphenyl)methoxy]benzonitrile
CID 60656824
4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20986781
4-[2-(2-acetylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 17488542
3-butoxy-4-methoxybenzonitrile
CID 147818177
4-methoxy-3-[2-(4-phenylphenoxy)ethoxy]benzonitrile
CID 20992555
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 20985770
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 20991956
3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile?
The IUPAC name of 3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile (CID 20993127) is 3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile?
The canonical SMILES for 3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile is CCOc1ccccc1OCCOc1cc(C#N)ccc1OC.
What is the InChIKey of 3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile?
The InChIKey is SKQMRCNARROHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-21-16-6-4-5-7-17(16)22-10-11-23-18-12-14(13-19)8-9-15(18)20-2/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile?
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile has a molecular weight of 313.35 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile is sourced from PubChem (CID 20993127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).