6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene

C28H17F3O — CID 139857142

IUPAC6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
SMILESCCOc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C28H17F3O/c1-2-32-24-13-7-19(8-14-24)3-4-21-6-11-22(27(30)18-21)10-5-20-9-15-25-23(17-20)12-16-26(29)28(25)31/h6-9,11-18H,2H2,1H3
InChIKeyMEKKBSIPHDLFLJ-UHFFFAOYSA-N
MW426.44 g/mol
LogP6.46
Rot. Bonds2

About 6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene

6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene (PubChem CID 139857142) has the molecular formula C28H17F3O and a molecular weight of 426.44 g/mol. Its IUPAC name is 6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
PubChem CID139857142
Molecular FormulaC28H17F3O
Molecular Weight426.44 g/mol
Exact Mass426.12
IUPAC Name6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
SMILESCCOc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C28H17F3O/c1-2-32-24-13-7-19(8-14-24)3-4-21-6-11-22(27(30)18-21)10-5-20-9-15-25-23(17-20)12-16-26(29)28(25)31/h6-9,11-18H,2H2,1H3
InChIKeyMEKKBSIPHDLFLJ-UHFFFAOYSA-N
XLogP6.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857179
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine
CID 139857957
6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857447
6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139853793
6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139859097
6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847137
6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847324
1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858332
6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858779
6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857135
1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene
CID 139857356
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 6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene?
The IUPAC name of 6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene (CID 139857142) is 6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene.
What is the SMILES notation for 6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene?
The canonical SMILES for 6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene is CCOc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)cc1.
What is the InChIKey of 6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene?
The InChIKey is MEKKBSIPHDLFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3O/c1-2-32-24-13-7-19(8-14-24)3-4-21-6-11-22(27(30)18-21)10-5-20-9-15-25-23(17-20)12-16-26(29)28(25)31/h6-9,11-18H,2H2,1H3.
What are the key properties of 6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene?
6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene has a molecular weight of 426.44 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139857142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).