2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine

C26H17F4NO — CID 139857991

IUPAC2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine
SMILESCOCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1
InChIInChI=1S/C26H17F4NO/c1-32-11-10-17-4-9-24(31-15-17)19-7-6-18(22(27)13-19)5-2-16-3-8-21-20(12-16)14-23(28)26(30)25(21)29/h3-4,6-9,12-15H,10-11H2,1H3
InChIKeySQJBTIHXPQDLQM-UHFFFAOYSA-N
MW435.42 g/mol
LogP6.05
Rot. Bonds4

About 2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine

2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine (PubChem CID 139857991) has the molecular formula C26H17F4NO and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine.

Molecular Properties

Compound Name2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine
PubChem CID139857991
Molecular FormulaC26H17F4NO
Molecular Weight435.42 g/mol
Exact Mass435.12
IUPAC Name2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine
SMILESCOCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1
InChIInChI=1S/C26H17F4NO/c1-32-11-10-17-4-9-24(31-15-17)19-7-6-18(22(27)13-19)5-2-16-3-8-21-20(12-16)14-23(28)26(30)25(21)29/h3-4,6-9,12-15H,10-11H2,1H3
InChIKeySQJBTIHXPQDLQM-UHFFFAOYSA-N
XLogP6.05
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858832
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine
CID 139857708
1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139859576
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine
CID 139859578
5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139857673
5-(3-methoxypropyl)-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139859560
5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139858373
1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene
CID 139846553
6-[2-[4-(4-ethyl-2,6-difluorophenyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139847315
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)pyridine
CID 139859162
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139846887

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine?
The IUPAC name of 2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine (CID 139857991) is 2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine.
What is the SMILES notation for 2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine?
The canonical SMILES for 2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine is COCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1.
What is the InChIKey of 2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine?
The InChIKey is SQJBTIHXPQDLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4NO/c1-32-11-10-17-4-9-24(31-15-17)19-7-6-18(22(27)13-19)5-2-16-3-8-21-20(12-16)14-23(28)26(30)25(21)29/h3-4,6-9,12-15H,10-11H2,1H3.
What are the key properties of 2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine?
2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine has a molecular weight of 435.42 g/mol, XLogP of 6.05, 4 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-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine is sourced from PubChem (CID 139857991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).