3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile

C17H15Cl2NO3 — CID 20987061

IUPAC3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCCOc1ccccc1Cl
InChIInChI=1S/C17H15Cl2NO3/c1-2-21-16-10-12(11-20)9-14(19)17(16)23-8-7-22-15-6-4-3-5-13(15)18/h3-6,9-10H,2,7-8H2,1H3
InChIKeyRFJUSUYTWNRFSM-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.72
Rot. Bonds7

About 3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile

3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile (PubChem CID 20987061) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
PubChem CID20987061
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Name3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(Cl)c1OCCOc1ccccc1Cl
InChIInChI=1S/C17H15Cl2NO3/c1-2-21-16-10-12(11-20)9-14(19)17(16)23-8-7-22-15-6-4-3-5-13(15)18/h3-6,9-10H,2,7-8H2,1H3
InChIKeyRFJUSUYTWNRFSM-UHFFFAOYSA-N
XLogP4.72
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.72
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

4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile
CID 2985466
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 22686794
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-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile
CID 22682990
3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 19618012
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile
CID 91683301
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid
CID 20990343
3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile
CID 154751151
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984441
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile?
The IUPAC name of 3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile (CID 20987061) is 3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile?
The canonical SMILES for 3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile is CCOc1cc(C#N)cc(Cl)c1OCCOc1ccccc1Cl.
What is the InChIKey of 3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile?
The InChIKey is RFJUSUYTWNRFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c1-2-21-16-10-12(11-20)9-14(19)17(16)23-8-7-22-15-6-4-3-5-13(15)18/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of 3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile?
3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile has a molecular weight of 352.22 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile is sourced from PubChem (CID 20987061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).