3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine

C80H65F10N5O5 — CID 173372504

IUPAC3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine
SMILESCCCCCOc1ccc(C#Cc2ccc(F)nc2F)cc1.CCCCOc1ccc(C#Cc2ccc(F)nc2F)cc1.CCCOc1ccc(C#Cc2ccc(F)nc2F)cc1.CCOc1ccc(C#Cc2ccc(F)nc2F)cc1.COc1ccc(C#Cc2ccc(F)nc2F)cc1
InChIInChI=1S/C18H17F2NO.C17H15F2NO.C16H13F2NO.C15H11F2NO.C14H9F2NO/c1-2-3-4-13-22-16-10-6-14(7-11-16)5-8-15-9-12-17(19)21-18(15)20;1-2-3-12-21-15-9-5-13(6-10-15)4-7-14-8-11-16(18)20-17(14)19;1-2-11-20-14-8-4-12(5-9-14)3-6-13-7-10-15(17)19-16(13)18;1-2-19-13-8-4-11(5-9-13)3-6-12-7-10-14(16)18-15(12)17;1-18-12-7-3-10(4-8-12)2-5-11-6-9-13(15)17-14(11)16/h6-7,9-12H,2-4,13H2,1H3;5-6,8-11H,2-3,12H2,1H3;4-5,7-10H,2,11H2,1H3;4-5,7-10H,2H2,1H3;3-4,6-9H,1H3
InChIKeyIPSGQEZWFDDGFZ-UHFFFAOYSA-N
MW1366.41 g/mol
LogP17.74
Rot. Bonds15

About 3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine

3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine (PubChem CID 173372504) has the molecular formula C80H65F10N5O5 and a molecular weight of 1366.41 g/mol. Its IUPAC name is 3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine.

Molecular Properties

Compound Name3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine
PubChem CID173372504
Molecular FormulaC80H65F10N5O5
Molecular Weight1366.41 g/mol
Exact Mass1365.48
IUPAC Name3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine
SMILESCCCCCOc1ccc(C#Cc2ccc(F)nc2F)cc1.CCCCOc1ccc(C#Cc2ccc(F)nc2F)cc1.CCCOc1ccc(C#Cc2ccc(F)nc2F)cc1.CCOc1ccc(C#Cc2ccc(F)nc2F)cc1.COc1ccc(C#Cc2ccc(F)nc2F)cc1
InChIInChI=1S/C18H17F2NO.C17H15F2NO.C16H13F2NO.C15H11F2NO.C14H9F2NO/c1-2-3-4-13-22-16-10-6-14(7-11-16)5-8-15-9-12-17(19)21-18(15)20;1-2-3-12-21-15-9-5-13(6-10-15)4-7-14-8-11-16(18)20-17(14)19;1-2-11-20-14-8-4-12(5-9-14)3-6-13-7-10-15(17)19-16(13)18;1-2-19-13-8-4-11(5-9-13)3-6-12-7-10-14(16)18-15(12)17;1-18-12-7-3-10(4-8-12)2-5-11-6-9-13(15)17-14(11)16/h6-7,9-12H,2-4,13H2,1H3;5-6,8-11H,2-3,12H2,1H3;4-5,7-10H,2,11H2,1H3;4-5,7-10H,2H2,1H3;3-4,6-9H,1H3
InChIKeyIPSGQEZWFDDGFZ-UHFFFAOYSA-N
XLogP17.74
TPSA110.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001366.41
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine with MolForge

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Related Compounds

2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 173394628
3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine
CID 19765720
2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine
CID 23190806
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-butoxy-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-ethoxy-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-methoxy-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-[2-(4-methylcyclohexyl)ethyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene;1-[2-(4-methylcyclohexyl)ethyl]-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 173394271
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 67865387
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine?
The IUPAC name of 3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine (CID 173372504) is 3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine.
What is the SMILES notation for 3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine?
The canonical SMILES for 3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine is CCCCCOc1ccc(C#Cc2ccc(F)nc2F)cc1.CCCCOc1ccc(C#Cc2ccc(F)nc2F)cc1.CCCOc1ccc(C#Cc2ccc(F)nc2F)cc1.CCOc1ccc(C#Cc2ccc(F)nc2F)cc1.COc1ccc(C#Cc2ccc(F)nc2F)cc1.
What is the InChIKey of 3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine?
The InChIKey is IPSGQEZWFDDGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO.C17H15F2NO.C16H13F2NO.C15H11F2NO.C14H9F2NO/c1-2-3-4-13-22-16-10-6-14(7-11-16)5-8-15-9-12-17(19)21-18(15)20;1-2-3-12-21-15-9-5-13(6-10-15)4-7-14-8-11-16(18)20-17(14)19;1-2-11-20-14-8-4-12(5-9-14)3-6-13-7-10-15(17)19-16(13)18;1-2-19-13-8-4-11(5-9-13)3-6-12-7-10-14(16)18-15(12)17;1-18-12-7-3-10(4-8-12)2-5-11-6-9-13(15)17-14(11)16/h6-7,9-12H,2-4,13H2,1H3;5-6,8-11H,2-3,12H2,1H3;4-5,7-10H,2,11H2,1H3;4-5,7-10H,2H2,1H3;3-4,6-9H,1H3.
What are the key properties of 3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine?
3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine has a molecular weight of 1366.41 g/mol, XLogP of 17.74, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine is sourced from PubChem (CID 173372504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).