6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile

C25H26N2O — CID 19841809

IUPAC6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile
SMILESCCCCCOc1ccc(CCc2ccc(-c3ccc(C#N)cn3)cc2)cc1
InChIInChI=1S/C25H26N2O/c1-2-3-4-17-28-24-14-9-21(10-15-24)6-5-20-7-12-23(13-8-20)25-16-11-22(18-26)19-27-25/h7-16,19H,2-6,17H2,1H3
InChIKeyJYVIDRBKKMEZHF-UHFFFAOYSA-N
MW370.50 g/mol
LogP5.97
Rot. Bonds9

About 6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile

6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile (PubChem CID 19841809) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is 6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile
PubChem CID19841809
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile
SMILESCCCCCOc1ccc(CCc2ccc(-c3ccc(C#N)cn3)cc2)cc1
InChIInChI=1S/C25H26N2O/c1-2-3-4-17-28-24-14-9-21(10-15-24)6-5-20-7-12-23(13-8-20)25-16-11-22(18-26)19-27-25/h7-16,19H,2-6,17H2,1H3
InChIKeyJYVIDRBKKMEZHF-UHFFFAOYSA-N
XLogP5.97
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.97
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

6-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 3129237
6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19842065
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine
CID 22445600
5-(3-butoxypropyl)-2-(4-decoxyphenyl)pyridine
CID 19807965
2-ethyl-4-[4-(5-octyl-2-pyridinyl)phenoxy]butanenitrile
CID 67812368
5-pentyl-2-[4-(4-propoxyphenyl)phenyl]pyridine
CID 19859964
2-(4-heptylphenyl)-5-propoxypyridine
CID 19841888

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile (CID 19841809) is 6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile is CCCCCOc1ccc(CCc2ccc(-c3ccc(C#N)cn3)cc2)cc1.
What is the InChIKey of 6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile?
The InChIKey is JYVIDRBKKMEZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O/c1-2-3-4-17-28-24-14-9-21(10-15-24)6-5-20-7-12-23(13-8-20)25-16-11-22(18-26)19-27-25/h7-16,19H,2-6,17H2,1H3.
What are the key properties of 6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile?
6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile has a molecular weight of 370.50 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19841809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).