3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine

C21H26FNO — CID 67638405

IUPAC3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine
SMILESC=CCOc1cc(CCCCCC(C)F)ccc1-c1cccnc1
InChIInChI=1S/C21H26FNO/c1-3-14-24-21-15-18(9-6-4-5-8-17(2)22)11-12-20(21)19-10-7-13-23-16-19/h3,7,10-13,15-17H,1,4-6,8-9,14H2,2H3
InChIKeyJMULQDKSSTXQAR-UHFFFAOYSA-N
MW327.44 g/mol
LogP5.77
Rot. Bonds10

About 3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine

3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine (PubChem CID 67638405) has the molecular formula C21H26FNO and a molecular weight of 327.44 g/mol. Its IUPAC name is 3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine.

Molecular Properties

Compound Name3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine
PubChem CID67638405
Molecular FormulaC21H26FNO
Molecular Weight327.44 g/mol
Exact Mass327.20
IUPAC Name3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine
SMILESC=CCOc1cc(CCCCCC(C)F)ccc1-c1cccnc1
InChIInChI=1S/C21H26FNO/c1-3-14-24-21-15-18(9-6-4-5-8-17(2)22)11-12-20(21)19-10-7-13-23-16-19/h3,7,10-13,15-17H,1,4-6,8-9,14H2,2H3
InChIKeyJMULQDKSSTXQAR-UHFFFAOYSA-N
XLogP5.77
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.44
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]quinoline
CID 67637994
1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene
CID 67636516
3-[4-(7-methyl-6-methylideneoctyl)phenyl]pyridine
CID 155031639
4-[4-(4-hydroxy-3-prop-2-enoxyphenyl)butyl]-2-prop-2-enoxyphenol
CID 54520088
6-(6-fluoroheptyl)-2-prop-2-enylquinoxaline
CID 67636557
3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine
CID 70128253
3-(14-methylpentadecyl)pyridine
CID 19697272
(5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate
CID 141156522
3-[3-(2-methoxyethoxy)-4-pyridin-3-ylphenyl]-2-methylpropanehydrazide;hydrochloride
CID 174586008
3-(5-methylhexyl)pyridine
CID 54316004
2-[4-(6-fluorohept-1-enyl)-3-prop-2-enoxyphenyl]pyridine
CID 67637585
2-[5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrazine
CID 67636520

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine?
The IUPAC name of 3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine (CID 67638405) is 3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine.
What is the SMILES notation for 3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine?
The canonical SMILES for 3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine is C=CCOc1cc(CCCCCC(C)F)ccc1-c1cccnc1.
What is the InChIKey of 3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine?
The InChIKey is JMULQDKSSTXQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO/c1-3-14-24-21-15-18(9-6-4-5-8-17(2)22)11-12-20(21)19-10-7-13-23-16-19/h3,7,10-13,15-17H,1,4-6,8-9,14H2,2H3.
What are the key properties of 3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine?
3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine has a molecular weight of 327.44 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoroheptyl)-2-prop-2-enoxyphenyl]pyridine is sourced from PubChem (CID 67638405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).