2-chloro-6-(4-propoxyphenoxy)benzonitrile

C16H14ClNO2 — CID 63512370

IUPAC2-chloro-6-(4-propoxyphenoxy)benzonitrile
SMILESCCCOc1ccc(Oc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C16H14ClNO2/c1-2-10-19-12-6-8-13(9-7-12)20-16-5-3-4-15(17)14(16)11-18/h3-9H,2,10H2,1H3
InChIKeyZWEYVUXKGIDIJM-UHFFFAOYSA-N
MW287.75 g/mol
LogP4.79
Rot. Bonds5

About 2-chloro-6-(4-propoxyphenoxy)benzonitrile

2-chloro-6-(4-propoxyphenoxy)benzonitrile (PubChem CID 63512370) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-chloro-6-(4-propoxyphenoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(4-propoxyphenoxy)benzonitrile
PubChem CID63512370
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name2-chloro-6-(4-propoxyphenoxy)benzonitrile
SMILESCCCOc1ccc(Oc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C16H14ClNO2/c1-2-10-19-12-6-8-13(9-7-12)20-16-5-3-4-15(17)14(16)11-18/h3-9H,2,10H2,1H3
InChIKeyZWEYVUXKGIDIJM-UHFFFAOYSA-N
XLogP4.79
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-6-(4-propoxyphenoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-(4-iodophenoxy)benzonitrile
CID 60701773
2-chloro-6-[4-(hydroxymethyl)phenoxy]benzonitrile
CID 62495723
2-chloro-6-[6-(3-chloro-2-cyanophenoxy)naphthalen-2-yl]oxybenzonitrile
CID 58559891
2-chloro-6-hexoxybenzonitrile
CID 63513082
3-[4-(2-hydroxyethoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 141490730
4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid
CID 152770514
2-chloro-6-(2-chlorophenoxy)benzonitrile
CID 60701753
2-chloro-6-(3-ethoxypropoxy)benzonitrile
CID 79032993
2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
CID 21062512
2-(4-bromo-3-methylphenoxy)-6-chlorobenzonitrile
CID 83133521
2-chloro-6-(2-chloroethoxy)benzonitrile
CID 130564225
4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-phenylbenzenesulfonamide
CID 3716205

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-propoxyphenoxy)benzonitrile?
The IUPAC name of 2-chloro-6-(4-propoxyphenoxy)benzonitrile (CID 63512370) is 2-chloro-6-(4-propoxyphenoxy)benzonitrile.
What is the SMILES notation for 2-chloro-6-(4-propoxyphenoxy)benzonitrile?
The canonical SMILES for 2-chloro-6-(4-propoxyphenoxy)benzonitrile is CCCOc1ccc(Oc2cccc(Cl)c2C#N)cc1.
What is the InChIKey of 2-chloro-6-(4-propoxyphenoxy)benzonitrile?
The InChIKey is ZWEYVUXKGIDIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-2-10-19-12-6-8-13(9-7-12)20-16-5-3-4-15(17)14(16)11-18/h3-9H,2,10H2,1H3.
What are the key properties of 2-chloro-6-(4-propoxyphenoxy)benzonitrile?
2-chloro-6-(4-propoxyphenoxy)benzonitrile has a molecular weight of 287.75 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-propoxyphenoxy)benzonitrile is sourced from PubChem (CID 63512370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).