5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile

C16H14ClNO3 — CID 22683934

IUPAC5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile
SMILESCOc1cccc(OCCOc2ccc(Cl)cc2C#N)c1
InChIInChI=1S/C16H14ClNO3/c1-19-14-3-2-4-15(10-14)20-7-8-21-16-6-5-13(17)9-12(16)11-18/h2-6,9-10H,7-8H2,1H3
InChIKeyAQLQYPAULKWDGQ-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.68
Rot. Bonds6

About 5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile

5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile (PubChem CID 22683934) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile
PubChem CID22683934
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile
SMILESCOc1cccc(OCCOc2ccc(Cl)cc2C#N)c1
InChIInChI=1S/C16H14ClNO3/c1-19-14-3-2-4-15(10-14)20-7-8-21-16-6-5-13(17)9-12(16)11-18/h2-6,9-10H,7-8H2,1H3
InChIKeyAQLQYPAULKWDGQ-UHFFFAOYSA-N
XLogP3.68
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]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

5-chloro-2-(2-phenoxyethoxy)benzonitrile
CID 20989483
2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile
CID 22685564
5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 22682440
5-chloro-2-[2-(2,4-dichlorophenoxy)ethoxy]benzonitrile
CID 22682686
2-(3-aminopropoxy)-5-chlorobenzonitrile
CID 62493723
2-chloro-1-[2-(3-methoxyphenoxy)ethoxy]-4-methylbenzene
CID 2898830
5-chloro-2-[(2-methoxyphenyl)methoxy]benzonitrile
CID 22661881
5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile
CID 22685106
5-chloro-2-(3-chlorophenoxy)benzonitrile
CID 63512022
5-chloro-2-[2-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile
CID 138471470
1-methoxy-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2263044
4-chloro-2-(3-methoxyphenyl)sulfanylbenzonitrile
CID 63092064

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile?
The IUPAC name of 5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile (CID 22683934) is 5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile is COc1cccc(OCCOc2ccc(Cl)cc2C#N)c1.
What is the InChIKey of 5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile?
The InChIKey is AQLQYPAULKWDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-19-14-3-2-4-15(10-14)20-7-8-21-16-6-5-13(17)9-12(16)11-18/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile?
5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile has a molecular weight of 303.75 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 22683934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).