(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate

C21H23FN2O2 — CID 54348314

IUPAC(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)nc1
InChIInChI=1S/C21H23FN2O2/c1-2-3-4-5-6-7-8-16-9-12-20(24-15-16)21(25)26-18-11-10-17(14-23)19(22)13-18/h9-13,15H,2-8H2,1H3
InChIKeyUDWJCZFUQJEDMM-UHFFFAOYSA-N
MW354.43 g/mol
LogP5.21
Rot. Bonds9

About (4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate

(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate (PubChem CID 54348314) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
PubChem CID54348314
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)nc1
InChIInChI=1S/C21H23FN2O2/c1-2-3-4-5-6-7-8-16-9-12-20(24-15-16)21(25)26-18-11-10-17(14-23)19(22)13-18/h9-13,15H,2-8H2,1H3
InChIKeyUDWJCZFUQJEDMM-UHFFFAOYSA-N
XLogP5.21
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate
CID 90209311
(4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate
CID 70435629
(4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate
CID 70350397
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate
CID 70350433
4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
CID 22008072
(3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate
CID 54476833
4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile
CID 21288785
(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate
CID 139883264
[3-fluoro-4-(5-hexylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 21246992
[3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate
CID 21246980

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate?
The IUPAC name of (4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate (CID 54348314) is (4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate is CCCCCCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)nc1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate?
The InChIKey is UDWJCZFUQJEDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-2-3-4-5-6-7-8-16-9-12-20(24-15-16)21(25)26-18-11-10-17(14-23)19(22)13-18/h9-13,15H,2-8H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate?
(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate is sourced from PubChem (CID 54348314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).