2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine

C28H35NO — CID 54177725

IUPAC2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine
SMILESCCCCCc1ccc(CCc2ccc(-c3ccc(OCCCC)cc3)cc2)nc1
InChIInChI=1S/C28H35NO/c1-3-5-7-8-24-12-18-27(29-22-24)17-11-23-9-13-25(14-10-23)26-15-19-28(20-16-26)30-21-6-4-2/h9-10,12-16,18-20,22H,3-8,11,17,21H2,1-2H3
InChIKeyOZPMDVNJIBLLDA-UHFFFAOYSA-N
MW401.59 g/mol
LogP7.45
Rot. Bonds12

About 2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine

2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine (PubChem CID 54177725) has the molecular formula C28H35NO and a molecular weight of 401.59 g/mol. Its IUPAC name is 2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine.

Molecular Properties

Compound Name2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine
PubChem CID54177725
Molecular FormulaC28H35NO
Molecular Weight401.59 g/mol
Exact Mass401.27
IUPAC Name2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine
SMILESCCCCCc1ccc(CCc2ccc(-c3ccc(OCCCC)cc3)cc2)nc1
InChIInChI=1S/C28H35NO/c1-3-5-7-8-24-12-18-27(29-22-24)17-11-23-9-13-25(14-10-23)26-15-19-28(20-16-26)30-21-6-4-2/h9-10,12-16,18-20,22H,3-8,11,17,21H2,1-2H3
InChIKeyOZPMDVNJIBLLDA-UHFFFAOYSA-N
XLogP7.45
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 57.45
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

5-heptyl-2-[2-(4-pentoxyphenyl)ethyl]pyridine
CID 54099818
2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-butylpyridine;5-butyl-2-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]pyridine;5-butyl-2-[2-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine
CID 161494276
5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine
CID 158949131
5-[2-(4-hexoxyphenyl)ethyl]-2-propylpyridine
CID 54046063
2-butyl-5-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]pyridine
CID 54513785
2-[4-[4-[6-[4-(4-methylphenyl)phenoxy]hexoxy]phenyl]butyl]-5-pentoxypyridine
CID 59265403
5-[2-(4-ethoxyphenyl)ethyl]-2-pentylpyridine
CID 54545830
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
2-butyl-5-[2-[4-(4-methoxyphenyl)phenyl]ethyl]pyridine
CID 54033402
5-pentyl-2-[4-(4-propoxyphenyl)phenyl]pyridine
CID 19859964
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine?
The IUPAC name of 2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine (CID 54177725) is 2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine.
What is the SMILES notation for 2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine?
The canonical SMILES for 2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine is CCCCCc1ccc(CCc2ccc(-c3ccc(OCCCC)cc3)cc2)nc1.
What is the InChIKey of 2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine?
The InChIKey is OZPMDVNJIBLLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO/c1-3-5-7-8-24-12-18-27(29-22-24)17-11-23-9-13-25(14-10-23)26-15-19-28(20-16-26)30-21-6-4-2/h9-10,12-16,18-20,22H,3-8,11,17,21H2,1-2H3.
What are the key properties of 2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine?
2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine has a molecular weight of 401.59 g/mol, XLogP of 7.45, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-butoxyphenyl)phenyl]ethyl]-5-pentylpyridine is sourced from PubChem (CID 54177725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).