2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine

C35H49NO — CID 19841838

IUPAC2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
SMILESCCCCCCCCOc1ccc(CCc2ccc(-c3ccc(CCCCCCCC)cn3)cc2)cc1
InChIInChI=1S/C35H49NO/c1-3-5-7-9-11-13-15-32-22-27-35(36-29-32)33-23-18-30(19-24-33)16-17-31-20-25-34(26-21-31)37-28-14-12-10-8-6-4-2/h18-27,29H,3-17,28H2,1-2H3
InChIKeyBLLHOWQUMMYROL-UHFFFAOYSA-N
MW499.78 g/mol
LogP10.18
Rot. Bonds19

About 2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine

2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine (PubChem CID 19841838) has the molecular formula C35H49NO and a molecular weight of 499.78 g/mol. Its IUPAC name is 2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine.

Molecular Properties

Compound Name2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
PubChem CID19841838
Molecular FormulaC35H49NO
Molecular Weight499.78 g/mol
Exact Mass499.38
IUPAC Name2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
SMILESCCCCCCCCOc1ccc(CCc2ccc(-c3ccc(CCCCCCCC)cn3)cc2)cc1
InChIInChI=1S/C35H49NO/c1-3-5-7-9-11-13-15-32-22-27-35(36-29-32)33-23-18-30(19-24-33)16-17-31-20-25-34(26-21-31)37-28-14-12-10-8-6-4-2/h18-27,29H,3-17,28H2,1-2H3
InChIKeyBLLHOWQUMMYROL-UHFFFAOYSA-N
XLogP10.18
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.78
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
2-[4-(6-methoxyhexoxy)phenyl]-5-nonylpyridine
CID 22445683
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500
2-[4-(5-ethoxypentoxy)phenyl]-5-nonylpyridine
CID 22445582
5-(3-butoxypropyl)-2-(4-decoxyphenyl)pyridine
CID 19807965
5-pentyl-2-[4-(4-propoxyphenyl)phenyl]pyridine
CID 19859964
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine
CID 14401540
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine
CID 22445600

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine?
The IUPAC name of 2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine (CID 19841838) is 2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine.
What is the SMILES notation for 2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine?
The canonical SMILES for 2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine is CCCCCCCCOc1ccc(CCc2ccc(-c3ccc(CCCCCCCC)cn3)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine?
The InChIKey is BLLHOWQUMMYROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO/c1-3-5-7-9-11-13-15-32-22-27-35(36-29-32)33-23-18-30(19-24-33)16-17-31-20-25-34(26-21-31)37-28-14-12-10-8-6-4-2/h18-27,29H,3-17,28H2,1-2H3.
What are the key properties of 2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine?
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine has a molecular weight of 499.78 g/mol, XLogP of 10.18, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine is sourced from PubChem (CID 19841838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).