2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine

C27H20F3NO — CID 139857957

IUPAC2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine
SMILESCCOc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)nc1
InChIInChI=1S/C27H20F3NO/c1-2-32-23-12-11-22(31-17-23)10-5-19-4-8-20(26(29)16-19)7-3-18-6-13-24-21(15-18)9-14-25(28)27(24)30/h4,6,8-9,11-17H,2,5,10H2,1H3
InChIKeyJSGOPHKCRWPSFI-UHFFFAOYSA-N
MW431.46 g/mol
LogP6.24
Rot. Bonds5

About 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine

2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine (PubChem CID 139857957) has the molecular formula C27H20F3NO and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine.

Molecular Properties

Compound Name2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine
PubChem CID139857957
Molecular FormulaC27H20F3NO
Molecular Weight431.46 g/mol
Exact Mass431.15
IUPAC Name2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine
SMILESCCOc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)nc1
InChIInChI=1S/C27H20F3NO/c1-2-32-23-12-11-22(31-17-23)10-5-19-4-8-20(26(29)16-19)7-3-18-6-13-24-21(15-18)9-14-25(28)27(24)30/h4,6,8-9,11-17H,2,5,10H2,1H3
InChIKeyJSGOPHKCRWPSFI-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
6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857142
6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847324
2-[2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-ethoxypyridine
CID 139858790
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-methylpyridine
CID 139858206
6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857447
6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857179
5-butoxy-2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139857115
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847137
6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857135
6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847057

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine?
The IUPAC name of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine (CID 139857957) is 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine.
What is the SMILES notation for 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine?
The canonical SMILES for 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine is CCOc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)nc1.
What is the InChIKey of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine?
The InChIKey is JSGOPHKCRWPSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO/c1-2-32-23-12-11-22(31-17-23)10-5-19-4-8-20(26(29)16-19)7-3-18-6-13-24-21(15-18)9-14-25(28)27(24)30/h4,6,8-9,11-17H,2,5,10H2,1H3.
What are the key properties of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine?
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]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-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine is sourced from PubChem (CID 139857957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).