2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine

C27H20F3NO — CID 139858790

IUPAC2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine
SMILESCCOc1ccc(CCc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1
InChIInChI=1S/C27H20F3NO/c1-2-32-24-11-10-23(31-17-24)9-4-19-14-26(29)25(27(30)15-19)12-5-18-3-6-21-16-22(28)8-7-20(21)13-18/h3,6-8,10-11,13-17H,2,4,9H2,1H3
InChIKeyBGXNRAPUZOFSQA-UHFFFAOYSA-N
MW431.46 g/mol
LogP6.24
Rot. Bonds5

About 2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine

2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine (PubChem CID 139858790) has the molecular formula C27H20F3NO and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine
PubChem CID139858790
Molecular FormulaC27H20F3NO
Molecular Weight431.46 g/mol
Exact Mass431.15
IUPAC Name2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine
SMILESCCOc1ccc(CCc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1
InChIInChI=1S/C27H20F3NO/c1-2-32-24-11-10-23(31-17-24)9-4-19-14-26(29)25(27(30)15-19)12-5-18-3-6-21-16-22(28)8-7-20(21)13-18/h3,6-8,10-11,13-17H,2,4,9H2,1H3
InChIKeyBGXNRAPUZOFSQA-UHFFFAOYSA-N
XLogP6.24
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine
CID 139857560
2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine
CID 139857102
5-butoxy-2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139857115
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine
CID 139857957
2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857543
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858930
5-but-3-enyl-2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyrimidine
CID 139857399
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857667
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857027
2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methoxypyrimidine
CID 139858572

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine?
The IUPAC name of 2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine (CID 139858790) is 2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine?
The canonical SMILES for 2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine is CCOc1ccc(CCc2cc(F)c(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine?
The InChIKey is BGXNRAPUZOFSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO/c1-2-32-24-11-10-23(31-17-24)9-4-19-14-26(29)25(27(30)15-19)12-5-18-3-6-21-16-22(28)8-7-20(21)13-18/h3,6-8,10-11,13-17H,2,4,9H2,1H3.
What are the key properties of 2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine?
2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine has a molecular weight of 431.46 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine is sourced from PubChem (CID 139858790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).