[4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate

C28H32FNO2 — CID 19858939

IUPAC[4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CC)cc3F)cc2)nc1
InChIInChI=1S/C28H32FNO2/c1-3-5-6-7-8-9-10-22-12-18-27(30-20-22)23-13-15-24(16-14-23)32-28(31)25-17-11-21(4-2)19-26(25)29/h11-20H,3-10H2,1-2H3
InChIKeySPUHTJFMEACSBH-UHFFFAOYSA-N
MW433.57 g/mol
LogP7.57
Rot. Bonds11

About [4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate

[4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate (PubChem CID 19858939) has the molecular formula C28H32FNO2 and a molecular weight of 433.57 g/mol. Its IUPAC name is [4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate.

Molecular Properties

Compound Name[4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate
PubChem CID19858939
Molecular FormulaC28H32FNO2
Molecular Weight433.57 g/mol
Exact Mass433.24
IUPAC Name[4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CC)cc3F)cc2)nc1
InChIInChI=1S/C28H32FNO2/c1-3-5-6-7-8-9-10-22-12-18-27(30-20-22)23-13-15-24(16-14-23)32-28(31)25-17-11-21(4-2)19-26(25)29/h11-20H,3-10H2,1-2H3
InChIKeySPUHTJFMEACSBH-UHFFFAOYSA-N
XLogP7.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 57.57
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'}

Analyze [4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
CID 19858958
[4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate
CID 19858768
[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-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708922
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
[6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate
CID 139795123
[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
CID 70428715
[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate
CID 21246945
[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate
CID 21247081

Frequently Asked Questions

What is the IUPAC name of [4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate?
The IUPAC name of [4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate (CID 19858939) is [4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate.
What is the SMILES notation for [4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate?
The canonical SMILES for [4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate is CCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CC)cc3F)cc2)nc1.
What is the InChIKey of [4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate?
The InChIKey is SPUHTJFMEACSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO2/c1-3-5-6-7-8-9-10-22-12-18-27(30-20-22)23-13-15-24(16-14-23)32-28(31)25-17-11-21(4-2)19-26(25)29/h11-20H,3-10H2,1-2H3.
What are the key properties of [4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate?
[4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate has a molecular weight of 433.57 g/mol, XLogP of 7.57, 11 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] 4-ethyl-2-fluorobenzoate is sourced from PubChem (CID 19858939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).