5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine

C27H22FNO — CID 139859259

IUPAC5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine
SMILESCCCCOc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)nc1
InChIInChI=1S/C27H22FNO/c1-2-3-16-30-26-14-15-27(29-19-26)22-9-6-20(7-10-22)4-5-21-8-11-24-18-25(28)13-12-23(24)17-21/h6-15,17-19H,2-3,16H2,1H3
InChIKeyJEODWKUUXPMYRU-UHFFFAOYSA-N
MW395.48 g/mol
LogP6.62
Rot. Bonds5

About 5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine

5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine (PubChem CID 139859259) has the molecular formula C27H22FNO and a molecular weight of 395.48 g/mol. Its IUPAC name is 5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine.

Molecular Properties

Compound Name5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine
PubChem CID139859259
Molecular FormulaC27H22FNO
Molecular Weight395.48 g/mol
Exact Mass395.17
IUPAC Name5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine
SMILESCCCCOc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)nc1
InChIInChI=1S/C27H22FNO/c1-2-3-16-30-26-14-15-27(29-19-26)22-9-6-20(7-10-22)4-5-21-8-11-24-18-25(28)13-12-23(24)17-21/h6-15,17-19H,2-3,16H2,1H3
InChIKeyJEODWKUUXPMYRU-UHFFFAOYSA-N
XLogP6.62
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 56.62
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

2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine
CID 139856971
2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentylpyridine
CID 139857066
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
5-butoxy-2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139856657
2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene
CID 139856895
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857667
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
5-ethyl-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139858298
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine
CID 139859578
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
2-fluoro-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139858897

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine?
The IUPAC name of 5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine (CID 139859259) is 5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine.
What is the SMILES notation for 5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine?
The canonical SMILES for 5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine is CCCCOc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)nc1.
What is the InChIKey of 5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine?
The InChIKey is JEODWKUUXPMYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO/c1-2-3-16-30-26-14-15-27(29-19-26)22-9-6-20(7-10-22)4-5-21-8-11-24-18-25(28)13-12-23(24)17-21/h6-15,17-19H,2-3,16H2,1H3.
What are the key properties of 5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine?
5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine has a molecular weight of 395.48 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine is sourced from PubChem (CID 139859259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).