2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine

C28H43NO — CID 19859021

IUPAC2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine
SMILESCCCCCCCCc1ccc(C(C)c2ccc(OCCCCCCC)cc2)nc1
InChIInChI=1S/C28H43NO/c1-4-6-8-10-11-13-15-25-16-21-28(29-23-25)24(3)26-17-19-27(20-18-26)30-22-14-12-9-7-5-2/h16-21,23-24H,4-15,22H2,1-3H3
InChIKeyRQWYMDOWRCHZBH-UHFFFAOYSA-N
MW409.66 g/mol
LogP8.49
Rot. Bonds16

About 2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine

2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine (PubChem CID 19859021) has the molecular formula C28H43NO and a molecular weight of 409.66 g/mol. Its IUPAC name is 2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine.

Molecular Properties

Compound Name2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine
PubChem CID19859021
Molecular FormulaC28H43NO
Molecular Weight409.66 g/mol
Exact Mass409.33
IUPAC Name2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine
SMILESCCCCCCCCc1ccc(C(C)c2ccc(OCCCCCCC)cc2)nc1
InChIInChI=1S/C28H43NO/c1-4-6-8-10-11-13-15-25-16-21-28(29-23-25)24(3)26-17-19-27(20-18-26)30-22-14-12-9-7-5-2/h16-21,23-24H,4-15,22H2,1-3H3
InChIKeyRQWYMDOWRCHZBH-UHFFFAOYSA-N
XLogP8.49
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 58.49
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-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine
CID 19858643
2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine
CID 19859018
5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine
CID 19859623
5-heptyl-2-[1-[4-(4-octoxyphenyl)phenyl]ethyl]pyridine
CID 19859422
2-[1-[4-(4-pentoxyphenyl)phenyl]ethyl]-5-pentylpyridine
CID 19859124
2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine
CID 19859674
5-heptyl-2-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine
CID 19859414
2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine
CID 19858713
2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine
CID 19858906
2-[1-(4-methoxyphenyl)ethyl]-5-pentylpyridine
CID 19858872
2-[1-(4-butoxyphenyl)ethyl]-5-ethylpyridine
CID 19858932
5-butyl-2-[1-(4-methoxyphenyl)ethyl]pyridine
CID 19858973

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine?
The IUPAC name of 2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine (CID 19859021) is 2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine.
What is the SMILES notation for 2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine?
The canonical SMILES for 2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine is CCCCCCCCc1ccc(C(C)c2ccc(OCCCCCCC)cc2)nc1.
What is the InChIKey of 2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine?
The InChIKey is RQWYMDOWRCHZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO/c1-4-6-8-10-11-13-15-25-16-21-28(29-23-25)24(3)26-17-19-27(20-18-26)30-22-14-12-9-7-5-2/h16-21,23-24H,4-15,22H2,1-3H3.
What are the key properties of 2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine?
2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine has a molecular weight of 409.66 g/mol, XLogP of 8.49, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine is sourced from PubChem (CID 19859021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).