2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine

C28H23F2NO — CID 139856971

IUPAC2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine
SMILESCCCCCOc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1
InChIInChI=1S/C28H23F2NO/c1-2-3-4-15-32-26-13-14-28(31-19-26)24-10-9-21(27(30)18-24)7-5-20-6-8-23-17-25(29)12-11-22(23)16-20/h6,8-14,16-19H,2-4,15H2,1H3
InChIKeyXDKFWOCHRFFKLT-UHFFFAOYSA-N
MW427.49 g/mol
LogP7.15
Rot. Bonds6

About 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine

2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine (PubChem CID 139856971) has the molecular formula C28H23F2NO and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine.

Molecular Properties

Compound Name2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine
PubChem CID139856971
Molecular FormulaC28H23F2NO
Molecular Weight427.49 g/mol
Exact Mass427.17
IUPAC Name2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine
SMILESCCCCCOc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1
InChIInChI=1S/C28H23F2NO/c1-2-3-4-15-32-26-13-14-28(31-19-26)24-10-9-21(27(30)18-24)7-5-20-6-8-23-17-25(29)12-11-22(23)16-20/h6,8-14,16-19H,2-4,15H2,1H3
InChIKeyXDKFWOCHRFFKLT-UHFFFAOYSA-N
XLogP7.15
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine
CID 139859259
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine
CID 139859578
2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene
CID 139856895
5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139858362
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857935
2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentylpyridine
CID 139857066
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858835
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857667

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine?
The IUPAC name of 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine (CID 139856971) is 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine.
What is the SMILES notation for 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine?
The canonical SMILES for 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine is CCCCCOc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1.
What is the InChIKey of 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine?
The InChIKey is XDKFWOCHRFFKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2NO/c1-2-3-4-15-32-26-13-14-28(31-19-26)24-10-9-21(27(30)18-24)7-5-20-6-8-23-17-25(29)12-11-22(23)16-20/h6,8-14,16-19H,2-4,15H2,1H3.
What are the key properties of 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine?
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine has a molecular weight of 427.49 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine is sourced from PubChem (CID 139856971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).