6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene

C29H22F4O — CID 139859380

IUPAC6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene
SMILESCCCOc1cc(F)c(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C29H22F4O/c1-2-13-34-24-17-26(30)25(27(31)18-24)12-10-20-5-3-19(4-6-20)7-8-21-9-11-22-15-28(32)29(33)16-23(22)14-21/h3-6,9,11,14-18H,2,10,12-13H2,1H3
InChIKeyAFRGBTVVLBKZIJ-UHFFFAOYSA-N
MW462.49 g/mol
LogP7.37
Rot. Bonds6

About 6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene

6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene (PubChem CID 139859380) has the molecular formula C29H22F4O and a molecular weight of 462.49 g/mol. Its IUPAC name is 6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene
PubChem CID139859380
Molecular FormulaC29H22F4O
Molecular Weight462.49 g/mol
Exact Mass462.16
IUPAC Name6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene
SMILESCCCOc1cc(F)c(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C29H22F4O/c1-2-13-34-24-17-26(30)25(27(31)18-24)12-10-20-5-3-19(4-6-20)7-8-21-9-11-22-15-28(32)29(33)16-23(22)14-21/h3-6,9,11,14-18H,2,10,12-13H2,1H3
InChIKeyAFRGBTVVLBKZIJ-UHFFFAOYSA-N
XLogP7.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 57.37
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-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858792
6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858930
6-[2-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139856759
2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857816
2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139858376
6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139859072
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 19912404
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
6-[2-[2,6-difluoro-4-[2-[4-(3-methoxypropyl)phenyl]ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857638
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene?
The IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene (CID 139859380) is 6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene.
What is the SMILES notation for 6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene?
The canonical SMILES for 6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene is CCCOc1cc(F)c(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)c(F)c1.
What is the InChIKey of 6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene?
The InChIKey is AFRGBTVVLBKZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4O/c1-2-13-34-24-17-26(30)25(27(31)18-24)12-10-20-5-3-19(4-6-20)7-8-21-9-11-22-15-28(32)29(33)16-23(22)14-21/h3-6,9,11,14-18H,2,10,12-13H2,1H3.
What are the key properties of 6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene?
6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene has a molecular weight of 462.49 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139859380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).