3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile

C21H22N2O2 — CID 58369848

IUPAC3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile
SMILES[C-]#[N+]CCc1ccc(OCCCOc2ccc(CCC#N)cc2)cc1
InChIInChI=1S/C21H22N2O2/c1-23-15-13-19-7-11-21(12-8-19)25-17-3-16-24-20-9-5-18(6-10-20)4-2-14-22/h5-12H,2-4,13,15-17H2
InChIKeyNCZAFXWSNRTQGO-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.45
Rot. Bonds10

About 3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile

3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile (PubChem CID 58369848) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile
PubChem CID58369848
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile
SMILES[C-]#[N+]CCc1ccc(OCCCOc2ccc(CCC#N)cc2)cc1
InChIInChI=1S/C21H22N2O2/c1-23-15-13-19-7-11-21(12-8-19)25-17-3-16-24-20-9-5-18(6-10-20)4-2-14-22/h5-12H,2-4,13,15-17H2
InChIKeyNCZAFXWSNRTQGO-UHFFFAOYSA-N
XLogP4.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile
CID 67069748
3-[4-(2-methoxyethoxy)phenyl]propanenitrile
CID 98014003
3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile
CID 84789993
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile
CID 140704386
4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride
CID 70383786
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944
5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile
CID 113323096
dichloroplatinum;ethane;bis(3-(4-methoxyphenyl)propanenitrile)
CID 143736973
3-[4-(hydroxymethyl)phenyl]propanenitrile
CID 84764367
3-[4-(methylamino)phenyl]propanenitrile
CID 131609769
3-(4-cyclopentyloxyphenyl)propanenitrile
CID 82471335

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile?
The IUPAC name of 3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile (CID 58369848) is 3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile?
The canonical SMILES for 3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile is [C-]#[N+]CCc1ccc(OCCCOc2ccc(CCC#N)cc2)cc1.
What is the InChIKey of 3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile?
The InChIKey is NCZAFXWSNRTQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-23-15-13-19-7-11-21(12-8-19)25-17-3-16-24-20-9-5-18(6-10-20)4-2-14-22/h5-12H,2-4,13,15-17H2.
What are the key properties of 3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile?
3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile has a molecular weight of 334.42 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile is sourced from PubChem (CID 58369848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).