[4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate

C26H28FNO2 — CID 19858768

IUPAC[4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CC)cn3)cc2)c(F)c1
InChIInChI=1S/C26H28FNO2/c1-3-5-6-7-8-20-9-15-23(24(27)17-20)26(29)30-22-13-11-21(12-14-22)25-16-10-19(4-2)18-28-25/h9-18H,3-8H2,1-2H3
InChIKeyGBNKLHJUEPLLNP-UHFFFAOYSA-N
MW405.51 g/mol
LogP6.79
Rot. Bonds9

About [4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate

[4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate (PubChem CID 19858768) has the molecular formula C26H28FNO2 and a molecular weight of 405.51 g/mol. Its IUPAC name is [4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate.

Molecular Properties

Compound Name[4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate
PubChem CID19858768
Molecular FormulaC26H28FNO2
Molecular Weight405.51 g/mol
Exact Mass405.21
IUPAC Name[4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CC)cn3)cc2)c(F)c1
InChIInChI=1S/C26H28FNO2/c1-3-5-6-7-8-20-9-15-23(24(27)17-20)26(29)30-22-13-11-21(12-14-22)25-16-10-19(4-2)18-28-25/h9-18H,3-8H2,1-2H3
InChIKeyGBNKLHJUEPLLNP-UHFFFAOYSA-N
XLogP6.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 56.79
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] 2-fluoro-4-heptylbenzoate
CID 19858958
[4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate
CID 19858939
[4-(5-propyl-2-pyridinyl)phenyl] 2-fluoro-4-propylbenzoate
CID 19859398
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
CID 19992774
[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708922
[6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate
CID 139795123
[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate
CID 21246945
[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate
CID 21247081
[2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate
CID 21246888
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
2-(4-dodecylphenyl)-5-ethylpyridine
CID 3092180

Frequently Asked Questions

What is the IUPAC name of [4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate?
The IUPAC name of [4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate (CID 19858768) is [4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate.
What is the SMILES notation for [4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate?
The canonical SMILES for [4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate is CCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CC)cn3)cc2)c(F)c1.
What is the InChIKey of [4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate?
The InChIKey is GBNKLHJUEPLLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO2/c1-3-5-6-7-8-20-9-15-23(24(27)17-20)26(29)30-22-13-11-21(12-14-22)25-16-10-19(4-2)18-28-25/h9-18H,3-8H2,1-2H3.
What are the key properties of [4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate?
[4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate has a molecular weight of 405.51 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate is sourced from PubChem (CID 19858768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).