2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile

C25H34N2O — CID 67812368

IUPAC2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile
SMILESCCCCCCCCc1ccc(-c2ccc(OCCC(C#N)CC)cc2)nc1
InChIInChI=1S/C25H34N2O/c1-3-5-6-7-8-9-10-22-11-16-25(27-20-22)23-12-14-24(15-13-23)28-18-17-21(4-2)19-26/h11-16,20-21H,3-10,17-18H2,1-2H3
InChIKeyDTGYIOCDNJQBSN-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.97
Rot. Bonds13

About 2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile

2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile (PubChem CID 67812368) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile.

Molecular Properties

Compound Name2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile
PubChem CID67812368
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile
SMILESCCCCCCCCc1ccc(-c2ccc(OCCC(C#N)CC)cc2)nc1
InChIInChI=1S/C25H34N2O/c1-3-5-6-7-8-9-10-22-11-16-25(27-20-22)23-12-14-24(15-13-23)28-18-17-21(4-2)19-26/h11-16,20-21H,3-10,17-18H2,1-2H3
InChIKeyDTGYIOCDNJQBSN-UHFFFAOYSA-N
XLogP6.97
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.97
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

4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile
CID 67814521
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054
5-decyl-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 14401544
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine
CID 14401540
5-pentyl-2-[4-(4-propoxyphenyl)phenyl]pyridine
CID 19859964
2-[4-(6-methoxyhexoxy)phenyl]-5-nonylpyridine
CID 22445683
2-[4-(5-ethoxypentoxy)phenyl]-5-nonylpyridine
CID 22445582
5-(3-butoxypropyl)-2-(4-decoxyphenyl)pyridine
CID 19807965
5-heptyl-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 67813109
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile?
The IUPAC name of 2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile (CID 67812368) is 2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile.
What is the SMILES notation for 2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile?
The canonical SMILES for 2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile is CCCCCCCCc1ccc(-c2ccc(OCCC(C#N)CC)cc2)nc1.
What is the InChIKey of 2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile?
The InChIKey is DTGYIOCDNJQBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O/c1-3-5-6-7-8-9-10-22-11-16-25(27-20-22)23-12-14-24(15-13-23)28-18-17-21(4-2)19-26/h11-16,20-21H,3-10,17-18H2,1-2H3.
What are the key properties of 2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile?
2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile has a molecular weight of 378.56 g/mol, XLogP of 6.97, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile is sourced from PubChem (CID 67812368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).