3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile

C16H14ClNO2 — CID 43289452

IUPAC3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCOCc2ccccc2Cl)c1
InChIInChI=1S/C16H14ClNO2/c17-16-7-2-1-5-14(16)12-19-8-9-20-15-6-3-4-13(10-15)11-18/h1-7,10H,8-9,12H2
InChIKeyBASFOJJCJJAFLP-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.81
Rot. Bonds6

About 3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile

3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile (PubChem CID 43289452) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile
PubChem CID43289452
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCOCc2ccccc2Cl)c1
InChIInChI=1S/C16H14ClNO2/c17-16-7-2-1-5-14(16)12-19-8-9-20-15-6-3-4-13(10-15)11-18/h1-7,10H,8-9,12H2
InChIKeyBASFOJJCJJAFLP-UHFFFAOYSA-N
XLogP3.81
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.81
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

2-[4-[2-[(2-chlorophenyl)methoxy]ethoxy]phenyl]acetonitrile
CID 43289444
3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile
CID 43289881
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289967
3-(2-but-3-enoxyethoxy)benzonitrile
CID 43289826
3-[2-(3-methylbutoxy)ethoxy]benzonitrile
CID 43289461
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
2-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
3-[2-(cyclohexylmethoxy)ethoxy]benzonitrile
CID 62381700

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile (CID 43289452) is 3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile is N#Cc1cccc(OCCOCc2ccccc2Cl)c1.
What is the InChIKey of 3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile?
The InChIKey is BASFOJJCJJAFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c17-16-7-2-1-5-14(16)12-19-8-9-20-15-6-3-4-13(10-15)11-18/h1-7,10H,8-9,12H2.
What are the key properties of 3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile?
3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile has a molecular weight of 287.75 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile is sourced from PubChem (CID 43289452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).