3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile

C20H22ClNO3 — CID 22686794

IUPAC3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCCOc1c(C)ccc(C)c1C
InChIInChI=1S/C20H22ClNO3/c1-5-23-18-11-16(12-22)10-17(21)20(18)25-9-8-24-19-14(3)7-6-13(2)15(19)4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyYVTJAGANDCEHLZ-UHFFFAOYSA-N
MW359.85 g/mol
LogP4.99
Rot. Bonds7

About 3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile

3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile (PubChem CID 22686794) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
PubChem CID22686794
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCCOc1c(C)ccc(C)c1C
InChIInChI=1S/C20H22ClNO3/c1-5-23-18-11-16(12-22)10-17(21)20(18)25-9-8-24-19-14(3)7-6-13(2)15(19)4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyYVTJAGANDCEHLZ-UHFFFAOYSA-N
XLogP4.99
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20987061
3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22686695
3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile
CID 20986085
3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 19618012
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 30870537
4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 20990076
3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20988977
3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile
CID 20985188
3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile
CID 154751151
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile
CID 91683301
3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile
CID 22682990
3,5-dichloro-4-(2-methoxyethoxy)benzonitrile
CID 164888287

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile (CID 22686794) is 3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile is CCOc1cc(C#N)cc(Cl)c1OCCOc1c(C)ccc(C)c1C.
What is the InChIKey of 3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile?
The InChIKey is YVTJAGANDCEHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-5-23-18-11-16(12-22)10-17(21)20(18)25-9-8-24-19-14(3)7-6-13(2)15(19)4/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of 3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile?
3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile has a molecular weight of 359.85 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 22686794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).