5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine

C78H117N3O3 — CID 158949131

IUPAC5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine
SMILESCCCCCCCCOc1ccc(CCc2ccc(CCCCCC)nc2)cc1.CCCCCCCOc1ccc(CCc2ccc(CCCCCC)nc2)cc1.CCCCCCOc1ccc(CCc2ccc(CCCCCC)nc2)cc1
InChIInChI=1S/C27H41NO.C26H39NO.C25H37NO/c1-3-5-7-9-10-12-22-29-27-20-17-24(18-21-27)14-15-25-16-19-26(28-23-25)13-11-8-6-4-2;1-3-5-7-9-11-21-28-26-19-16-23(17-20-26)13-14-24-15-18-25(27-22-24)12-10-8-6-4-2;1-3-5-7-9-11-24-17-14-23(21-26-24)13-12-22-15-18-25(19-16-22)27-20-10-8-6-4-2/h16-21,23H,3-15,22H2,1-2H3;15-20,22H,3-14,21H2,1-2H3;14-19,21H,3-13,20H2,1-2H3
InChIKeyJLEWTVHZMZJFKO-UHFFFAOYSA-N
MW1144.81 g/mol
LogP22.02
Rot. Bonds45

About 5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine

5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine (PubChem CID 158949131) has the molecular formula C78H117N3O3 and a molecular weight of 1144.81 g/mol. Its IUPAC name is 5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine.

Molecular Properties

Compound Name5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine
PubChem CID158949131
Molecular FormulaC78H117N3O3
Molecular Weight1144.81 g/mol
Exact Mass1143.91
IUPAC Name5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine
SMILESCCCCCCCCOc1ccc(CCc2ccc(CCCCCC)nc2)cc1.CCCCCCCOc1ccc(CCc2ccc(CCCCCC)nc2)cc1.CCCCCCOc1ccc(CCc2ccc(CCCCCC)nc2)cc1
InChIInChI=1S/C27H41NO.C26H39NO.C25H37NO/c1-3-5-7-9-10-12-22-29-27-20-17-24(18-21-27)14-15-25-16-19-26(28-23-25)13-11-8-6-4-2;1-3-5-7-9-11-21-28-26-19-16-23(17-20-26)13-14-24-15-18-25(27-22-24)12-10-8-6-4-2;1-3-5-7-9-11-24-17-14-23(21-26-24)13-12-22-15-18-25(19-16-22)27-20-10-8-6-4-2/h16-21,23H,3-15,22H2,1-2H3;15-20,22H,3-14,21H2,1-2H3;14-19,21H,3-13,20H2,1-2H3
InChIKeyJLEWTVHZMZJFKO-UHFFFAOYSA-N
XLogP22.02
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.81
LogP ≤ 522.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-heptyl-2-[2-(4-pentoxyphenyl)ethyl]pyridine
CID 54099818
5-[2-(4-hexoxyphenyl)ethyl]-2-propylpyridine
CID 54046063
5-[2-(4-ethoxyphenyl)ethyl]-2-pentylpyridine
CID 54545830
2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine
CID 54177725
5-[2-(4-butoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-methoxyphenyl)ethyl]pyridine;2-hexyl-5-[2-(4-propoxyphenyl)ethyl]pyridine
CID 161275446
2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine
CID 59265403
1-hexoxy-4-pentylbenzene
CID 54277450
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
2-butyl-5-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]pyridine
CID 54513785
2-[2-(4-butoxyphenyl)ethyl]-5-ethylpyridine;2-[2-(4-ethoxyphenyl)ethyl]-5-ethylpyridine;5-ethyl-2-[2-(4-heptoxyphenyl)ethyl]pyridine;5-ethyl-2-[2-(4-hexoxyphenyl)ethyl]pyridine;5-ethyl-2-[2-(4-methoxyphenyl)ethyl]pyridine;5-ethyl-2-[2-(4-nonoxyphenyl)ethyl]pyridine;5-ethyl-2-[2-(4-octoxyphenyl)ethyl]pyridine;5-ethyl-2-[2-(4-pentoxyphenyl)ethyl]pyridine;5-ethyl-2-[2-(4-propoxyphenyl)ethyl]pyridine
CID 173405194
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054
1-nonoxy-4-propylbenzene
CID 118632119

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine?
The IUPAC name of 5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine (CID 158949131) is 5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine.
What is the SMILES notation for 5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine?
The canonical SMILES for 5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine is CCCCCCCCOc1ccc(CCc2ccc(CCCCCC)nc2)cc1.CCCCCCCOc1ccc(CCc2ccc(CCCCCC)nc2)cc1.CCCCCCOc1ccc(CCc2ccc(CCCCCC)nc2)cc1.
What is the InChIKey of 5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine?
The InChIKey is JLEWTVHZMZJFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO.C26H39NO.C25H37NO/c1-3-5-7-9-10-12-22-29-27-20-17-24(18-21-27)14-15-25-16-19-26(28-23-25)13-11-8-6-4-2;1-3-5-7-9-11-21-28-26-19-16-23(17-20-26)13-14-24-15-18-25(27-22-24)12-10-8-6-4-2;1-3-5-7-9-11-24-17-14-23(21-26-24)13-12-22-15-18-25(19-16-22)27-20-10-8-6-4-2/h16-21,23H,3-15,22H2,1-2H3;15-20,22H,3-14,21H2,1-2H3;14-19,21H,3-13,20H2,1-2H3.
What are the key properties of 5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine?
5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine has a molecular weight of 1144.81 g/mol, XLogP of 22.02, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine is sourced from PubChem (CID 158949131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).