2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine

C28H42FNO — CID 21286203

IUPAC2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(CCCCC)cn2)cc1F
InChIInChI=1S/C28H42FNO/c1-3-5-7-8-9-10-11-12-13-15-21-31-28-20-18-25(22-26(28)29)27-19-17-24(23-30-27)16-14-6-4-2/h17-20,22-23H,3-16,21H2,1-2H3
InChIKeyCATRMERTZIVKGU-UHFFFAOYSA-N
MW427.65 g/mol
LogP8.92
Rot. Bonds17

About 2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine

2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine (PubChem CID 21286203) has the molecular formula C28H42FNO and a molecular weight of 427.65 g/mol. Its IUPAC name is 2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine.

Molecular Properties

Compound Name2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
PubChem CID21286203
Molecular FormulaC28H42FNO
Molecular Weight427.65 g/mol
Exact Mass427.33
IUPAC Name2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(CCCCC)cn2)cc1F
InChIInChI=1S/C28H42FNO/c1-3-5-7-8-9-10-11-12-13-15-21-31-28-20-18-25(22-26(28)29)27-19-17-24(23-30-27)16-14-6-4-2/h17-20,22-23H,3-16,21H2,1-2H3
InChIKeyCATRMERTZIVKGU-UHFFFAOYSA-N
XLogP8.92
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.65
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
CID 21286212
5-butyl-2-(3-fluoro-4-pentoxyphenyl)pyridine
CID 21286166
5-ethyl-2-(3-fluoro-4-octadecoxyphenyl)pyridine
CID 21286193
2-(3-fluoro-4-methoxyphenyl)-5-octylpyridine
CID 19850593
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine
CID 21286197
2-decyl-5-(3-fluoro-4-hexoxyphenyl)pyrazine
CID 139625367
2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine
CID 139625420
5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine
CID 19821332
5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine
CID 21197044
2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine
CID 139625361

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine?
The IUPAC name of 2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine (CID 21286203) is 2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine.
What is the SMILES notation for 2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine?
The canonical SMILES for 2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine is CCCCCCCCCCCCOc1ccc(-c2ccc(CCCCC)cn2)cc1F.
What is the InChIKey of 2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine?
The InChIKey is CATRMERTZIVKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42FNO/c1-3-5-7-8-9-10-11-12-13-15-21-31-28-20-18-25(22-26(28)29)27-19-17-24(23-30-27)16-14-6-4-2/h17-20,22-23H,3-16,21H2,1-2H3.
What are the key properties of 2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine?
2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine has a molecular weight of 427.65 g/mol, XLogP of 8.92, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine is sourced from PubChem (CID 21286203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).