2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine

C27H41NO — CID 14401540

IUPAC2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine
SMILESCCCCCCCCc1ccc(-c2ccc(OCCCCC(C)CC)cc2)nc1
InChIInChI=1S/C27H41NO/c1-4-6-7-8-9-10-14-24-15-20-27(28-22-24)25-16-18-26(19-17-25)29-21-12-11-13-23(3)5-2/h15-20,22-23H,4-14,21H2,1-3H3
InChIKeyZTZFBRXECLTUTK-UHFFFAOYSA-N
MW395.63 g/mol
LogP8.25
Rot. Bonds15

About 2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine

2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine (PubChem CID 14401540) has the molecular formula C27H41NO and a molecular weight of 395.63 g/mol. Its IUPAC name is 2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine.

Molecular Properties

Compound Name2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine
PubChem CID14401540
Molecular FormulaC27H41NO
Molecular Weight395.63 g/mol
Exact Mass395.32
IUPAC Name2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine
SMILESCCCCCCCCc1ccc(-c2ccc(OCCCCC(C)CC)cc2)nc1
InChIInChI=1S/C27H41NO/c1-4-6-7-8-9-10-14-24-15-20-27(28-22-24)25-16-18-26(19-17-25)29-21-12-11-13-23(3)5-2/h15-20,22-23H,4-14,21H2,1-3H3
InChIKeyZTZFBRXECLTUTK-UHFFFAOYSA-N
XLogP8.25
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 58.25
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-decyl-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 14401544
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine
CID 67815414
5-heptyl-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 67813109
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
2-[4-(6-methoxyhexoxy)phenyl]-5-nonylpyridine
CID 22445683
5-(4-fluorononyl)-2-(4-nonoxyphenyl)pyridine
CID 15702604
5-(4-fluorodecyl)-2-(4-heptoxyphenyl)pyridine
CID 15702597
5-(4-fluoroundecyl)-2-(4-nonoxyphenyl)pyridine
CID 15702606

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine?
The IUPAC name of 2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine (CID 14401540) is 2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine.
What is the SMILES notation for 2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine?
The canonical SMILES for 2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine is CCCCCCCCc1ccc(-c2ccc(OCCCCC(C)CC)cc2)nc1.
What is the InChIKey of 2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine?
The InChIKey is ZTZFBRXECLTUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO/c1-4-6-7-8-9-10-14-24-15-20-27(28-22-24)25-16-18-26(19-17-25)29-21-12-11-13-23(3)5-2/h15-20,22-23H,4-14,21H2,1-3H3.
What are the key properties of 2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine?
2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine has a molecular weight of 395.63 g/mol, XLogP of 8.25, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine is sourced from PubChem (CID 14401540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).