[4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate

C27H36F3NO2 — CID 139786540

IUPAC[4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)CC(CCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C27H36F3NO2/c1-3-5-7-8-9-10-11-21-13-18-25(31-20-21)22-14-16-24(17-15-22)33-26(32)19-23(12-6-4-2)27(28,29)30/h13-18,20,23H,3-12,19H2,1-2H3
InChIKeyRIEXSZOHKIHFNR-UHFFFAOYSA-N
MW463.58 g/mol
LogP8.32
Rot. Bonds14

About [4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate

[4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate (PubChem CID 139786540) has the molecular formula C27H36F3NO2 and a molecular weight of 463.58 g/mol. Its IUPAC name is [4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate.

Molecular Properties

Compound Name[4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate
PubChem CID139786540
Molecular FormulaC27H36F3NO2
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC Name[4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)CC(CCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C27H36F3NO2/c1-3-5-7-8-9-10-11-21-13-18-25(31-20-21)22-14-16-24(17-15-22)33-26(32)19-23(12-6-4-2)27(28,29)30/h13-18,20,23H,3-12,19H2,1-2H3
InChIKeyRIEXSZOHKIHFNR-UHFFFAOYSA-N
XLogP8.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate
CID 139786550
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
CID 70428715
3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate
CID 139786514
3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate
CID 161170557
3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate
CID 139786470
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
[4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate
CID 19858939
[4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
CID 19858958
[4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate
CID 88646410
[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
CID 139639790

Frequently Asked Questions

What is the IUPAC name of [4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate?
The IUPAC name of [4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate (CID 139786540) is [4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate.
What is the SMILES notation for [4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate?
The canonical SMILES for [4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate is CCCCCCCCc1ccc(-c2ccc(OC(=O)CC(CCCC)C(F)(F)F)cc2)nc1.
What is the InChIKey of [4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate?
The InChIKey is RIEXSZOHKIHFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3NO2/c1-3-5-7-8-9-10-11-21-13-18-25(31-20-21)22-14-16-24(17-15-22)33-26(32)19-23(12-6-4-2)27(28,29)30/h13-18,20,23H,3-12,19H2,1-2H3.
What are the key properties of [4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate?
[4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate has a molecular weight of 463.58 g/mol, XLogP of 8.32, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate is sourced from PubChem (CID 139786540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).