2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile

C16H14ClNO2 — CID 43243668

IUPAC2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNO2/c17-14-3-7-16(8-4-14)20-12-11-19-15-5-1-13(2-6-15)9-10-18/h1-8H,9,11-12H2
InChIKeyAPTQDHZSVUETCE-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.86
Rot. Bonds6

About 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile

2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile (PubChem CID 43243668) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
PubChem CID43243668
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNO2/c17-14-3-7-16(8-4-14)20-12-11-19-15-5-1-13(2-6-15)9-10-18/h1-8H,9,11-12H2
InChIKeyAPTQDHZSVUETCE-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile (CID 43243668) is 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile is N#CCc1ccc(OCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile?
The InChIKey is APTQDHZSVUETCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c17-14-3-7-16(8-4-14)20-12-11-19-15-5-1-13(2-6-15)9-10-18/h1-8H,9,11-12H2.
What are the key properties of 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile?
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile has a molecular weight of 287.75 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 43243668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).