5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine

C27H41NO2 — CID 67815414

IUPAC5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine
SMILESCCCCCCOCc1ccc(-c2ccc(OCCCCCC(C)CC)cc2)nc1
InChIInChI=1S/C27H41NO2/c1-4-6-7-10-19-29-22-24-13-18-27(28-21-24)25-14-16-26(17-15-25)30-20-11-8-9-12-23(3)5-2/h13-18,21,23H,4-12,19-20,22H2,1-3H3
InChIKeyZPRWRKQUOOYMHH-UHFFFAOYSA-N
MW411.63 g/mol
LogP7.83
Rot. Bonds16

About 5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine

5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine (PubChem CID 67815414) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is 5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine.

Molecular Properties

Compound Name5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine
PubChem CID67815414
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine
SMILESCCCCCCOCc1ccc(-c2ccc(OCCCCCC(C)CC)cc2)nc1
InChIInChI=1S/C27H41NO2/c1-4-6-7-10-19-29-22-24-13-18-27(28-21-24)25-14-16-26(17-15-25)30-20-11-8-9-12-23(3)5-2/h13-18,21,23H,4-12,19-20,22H2,1-3H3
InChIKeyZPRWRKQUOOYMHH-UHFFFAOYSA-N
XLogP7.83
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine
CID 14401540
[4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate
CID 67813534
5-decyl-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 14401544
5-(3-butoxypropyl)-2-(4-decoxyphenyl)pyridine
CID 19807965
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
2-[4-(5-ethoxypentoxy)phenyl]-5-nonylpyridine
CID 22445582
2-[4-(2-methylbutoxy)phenyl]-5-octoxypyridine
CID 23181046
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-heptyl-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 67813109
5-(2,6-dimethylheptyl)-2-[4-(4-nonoxyphenyl)phenyl]pyridine;5-(2,6-dimethylheptyl)-2-[4-(4-octoxyphenyl)phenyl]pyridine
CID 88646102

Frequently Asked Questions

What is the IUPAC name of 5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine?
The IUPAC name of 5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine (CID 67815414) is 5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine.
What is the SMILES notation for 5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine?
The canonical SMILES for 5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine is CCCCCCOCc1ccc(-c2ccc(OCCCCCC(C)CC)cc2)nc1.
What is the InChIKey of 5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine?
The InChIKey is ZPRWRKQUOOYMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO2/c1-4-6-7-10-19-29-22-24-13-18-27(28-21-24)25-14-16-26(17-15-25)30-20-11-8-9-12-23(3)5-2/h13-18,21,23H,4-12,19-20,22H2,1-3H3.
What are the key properties of 5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine?
5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine has a molecular weight of 411.63 g/mol, XLogP of 7.83, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine is sourced from PubChem (CID 67815414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).