4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile

C17H16ClNO2 — CID 22683271

IUPAC4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
SMILESCc1cc(OCCOc2ccc(C#N)cc2)cc(C)c1Cl
InChIInChI=1S/C17H16ClNO2/c1-12-9-16(10-13(2)17(12)18)21-8-7-20-15-5-3-14(11-19)4-6-15/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJGSYSINGHLKXDX-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.29
Rot. Bonds5

About 4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile

4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile (PubChem CID 22683271) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
PubChem CID22683271
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
SMILESCc1cc(OCCOc2ccc(C#N)cc2)cc(C)c1Cl
InChIInChI=1S/C17H16ClNO2/c1-12-9-16(10-13(2)17(12)18)21-8-7-20-15-5-3-14(11-19)4-6-15/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJGSYSINGHLKXDX-UHFFFAOYSA-N
XLogP4.29
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.29
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

4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616
4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile
CID 43213511
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 20990076
2-chloro-5-(2-ethoxyethoxy)-1,3-dimethylbenzene
CID 112828342
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
4-(2-chloroethoxy)benzonitrile
CID 12503864
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
CID 20992748
4-[(4-chloro-3-methylphenoxy)methyl]benzonitrile
CID 22688362
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20990229
4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile
CID 63512823
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile (CID 22683271) is 4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile is Cc1cc(OCCOc2ccc(C#N)cc2)cc(C)c1Cl.
What is the InChIKey of 4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile?
The InChIKey is JGSYSINGHLKXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-12-9-16(10-13(2)17(12)18)21-8-7-20-15-5-3-14(11-19)4-6-15/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile?
4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile has a molecular weight of 301.77 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 22683271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).