3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile

C17H16ClNO2 — CID 43289881

IUPAC3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile
SMILESCCc1cc(OCCOc2cccc(C#N)c2)ccc1Cl
InChIInChI=1S/C17H16ClNO2/c1-2-14-11-16(6-7-17(14)18)21-9-8-20-15-5-3-4-13(10-15)12-19/h3-7,10-11H,2,8-9H2,1H3
InChIKeyBFZMPHMICHTMSG-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.23
Rot. Bonds6

About 3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile

3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile (PubChem CID 43289881) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile
PubChem CID43289881
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile
SMILESCCc1cc(OCCOc2cccc(C#N)c2)ccc1Cl
InChIInChI=1S/C17H16ClNO2/c1-2-14-11-16(6-7-17(14)18)21-9-8-20-15-5-3-4-13(10-15)12-19/h3-7,10-11H,2,8-9H2,1H3
InChIKeyBFZMPHMICHTMSG-UHFFFAOYSA-N
XLogP4.23
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.23
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

3-(4-chloro-3-ethylphenoxy)propanenitrile
CID 43212888
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile
CID 43289452
2-(4-chloro-3-ethylphenoxy)pyridine-4-carbonitrile
CID 43243239
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
(3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate
CID 18285384
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile
CID 43289571
3-(3-ethylsulfinylpropoxy)benzonitrile
CID 64692110
3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile (CID 43289881) is 3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile is CCc1cc(OCCOc2cccc(C#N)c2)ccc1Cl.
What is the InChIKey of 3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile?
The InChIKey is BFZMPHMICHTMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-2-14-11-16(6-7-17(14)18)21-9-8-20-15-5-3-4-13(10-15)12-19/h3-7,10-11H,2,8-9H2,1H3.
What are the key properties of 3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile?
3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile has a molecular weight of 301.77 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 43289881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).