4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate

C28H41NO3 — CID 19822985

IUPAC4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate
SMILESCCCCCCCCc1ccc(-c2ccc(OCCC(C)OC(=O)CCCC)cc2)nc1
InChIInChI=1S/C28H41NO3/c1-4-6-8-9-10-11-12-24-14-19-27(29-22-24)25-15-17-26(18-16-25)31-21-20-23(3)32-28(30)13-7-5-2/h14-19,22-23H,4-13,20-21H2,1-3H3
InChIKeyAQHJDCDTJUMKQG-UHFFFAOYSA-N
MW439.64 g/mol
LogP7.54
Rot. Bonds16

About 4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate

4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate (PubChem CID 19822985) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is 4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate.

Molecular Properties

Compound Name4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate
PubChem CID19822985
Molecular FormulaC28H41NO3
Molecular Weight439.64 g/mol
Exact Mass439.31
IUPAC Name4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate
SMILESCCCCCCCCc1ccc(-c2ccc(OCCC(C)OC(=O)CCCC)cc2)nc1
InChIInChI=1S/C28H41NO3/c1-4-6-8-9-10-11-12-24-14-19-27(29-22-24)25-15-17-26(18-16-25)31-21-20-23(3)32-28(30)13-7-5-2/h14-19,22-23H,4-13,20-21H2,1-3H3
InChIKeyAQHJDCDTJUMKQG-UHFFFAOYSA-N
XLogP7.54
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
CID 70428715
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054
5-decyl-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 14401544
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine
CID 14401540
5-pentyl-2-[4-(4-propoxyphenyl)phenyl]pyridine
CID 19859964
4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate
CID 19823074
2-[4-(6-methoxyhexoxy)phenyl]-5-nonylpyridine
CID 22445683
5-(4-fluoropentyl)-2-(4-heptoxyphenyl)pyridine
CID 15702592
2-[4-(5-ethoxypentoxy)phenyl]-5-nonylpyridine
CID 22445582

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate?
The IUPAC name of 4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate (CID 19822985) is 4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate.
What is the SMILES notation for 4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate?
The canonical SMILES for 4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate is CCCCCCCCc1ccc(-c2ccc(OCCC(C)OC(=O)CCCC)cc2)nc1.
What is the InChIKey of 4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate?
The InChIKey is AQHJDCDTJUMKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO3/c1-4-6-8-9-10-11-12-24-14-19-27(29-22-24)25-15-17-26(18-16-25)31-21-20-23(3)32-28(30)13-7-5-2/h14-19,22-23H,4-13,20-21H2,1-3H3.
What are the key properties of 4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate?
4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate has a molecular weight of 439.64 g/mol, XLogP of 7.54, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate is sourced from PubChem (CID 19822985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).