3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile

C23H26N2O2 — CID 139613290

IUPAC3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile
SMILESCCC(CC)(c1ccc(OCCC#N)cc1)c1ccc(OCCC#N)cc1
InChIInChI=1S/C23H26N2O2/c1-3-23(4-2,19-7-11-21(12-8-19)26-17-5-15-24)20-9-13-22(14-10-20)27-18-6-16-25/h7-14H,3-6,17-18H2,1-2H3
InChIKeyXJLKWIIWYJXOHJ-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.38
Rot. Bonds10

About 3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile

3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile (PubChem CID 139613290) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile.

Molecular Properties

Compound Name3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile
PubChem CID139613290
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile
SMILESCCC(CC)(c1ccc(OCCC#N)cc1)c1ccc(OCCC#N)cc1
InChIInChI=1S/C23H26N2O2/c1-3-23(4-2,19-7-11-21(12-8-19)26-17-5-15-24)20-9-13-22(14-10-20)27-18-6-16-25/h7-14H,3-6,17-18H2,1-2H3
InChIKeyXJLKWIIWYJXOHJ-UHFFFAOYSA-N
XLogP5.38
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile
CID 60673565
3-(4-ethylsulfonylphenoxy)propanenitrile
CID 158725112
3-(4-chloro-3-ethylphenoxy)propanenitrile
CID 43212888
4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile
CID 142836573
4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20986224
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile
CID 82181574
2-[4-[3-[4-(2-hydroxyethoxy)phenyl]octan-3-yl]phenoxy]ethanol
CID 139831972
trimethyl-[4-[3-(4-trimethylsilyloxyphenyl)pentan-3-yl]phenoxy]silane
CID 54547032
4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
CID 63367725
3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile?
The IUPAC name of 3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile (CID 139613290) is 3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile.
What is the SMILES notation for 3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile?
The canonical SMILES for 3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile is CCC(CC)(c1ccc(OCCC#N)cc1)c1ccc(OCCC#N)cc1.
What is the InChIKey of 3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile?
The InChIKey is XJLKWIIWYJXOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-3-23(4-2,19-7-11-21(12-8-19)26-17-5-15-24)20-9-13-22(14-10-20)27-18-6-16-25/h7-14H,3-6,17-18H2,1-2H3.
What are the key properties of 3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile?
3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile has a molecular weight of 362.47 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile is sourced from PubChem (CID 139613290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).