6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene

C28H20F4O — CID 139858779

IUPAC6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene
SMILESCCCCOc1cc(F)c(-c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C28H20F4O/c1-2-3-14-33-22-16-25(30)27(26(31)17-22)20-9-6-18(7-10-20)4-5-19-8-12-23-21(15-19)11-13-24(29)28(23)32/h6-13,15-17H,2-3,14H2,1H3
InChIKeyONBHPMNOWSYYHW-UHFFFAOYSA-N
MW448.46 g/mol
LogP7.64
Rot. Bonds5

About 6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene

6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene (PubChem CID 139858779) has the molecular formula C28H20F4O and a molecular weight of 448.46 g/mol. Its IUPAC name is 6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene
PubChem CID139858779
Molecular FormulaC28H20F4O
Molecular Weight448.46 g/mol
Exact Mass448.15
IUPAC Name6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene
SMILESCCCCOc1cc(F)c(-c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C28H20F4O/c1-2-3-14-33-22-16-25(30)27(26(31)17-22)20-9-6-18(7-10-20)4-5-19-8-12-23-21(15-19)11-13-24(29)28(23)32/h6-13,15-17H,2-3,14H2,1H3
InChIKeyONBHPMNOWSYYHW-UHFFFAOYSA-N
XLogP7.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene
CID 139857356
6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857392
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139859072
6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858605
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857935
6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857142
6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858792
6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847057
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene?
The IUPAC name of 6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene (CID 139858779) is 6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene.
What is the SMILES notation for 6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene?
The canonical SMILES for 6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene is CCCCOc1cc(F)c(-c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)c(F)c1.
What is the InChIKey of 6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene?
The InChIKey is ONBHPMNOWSYYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4O/c1-2-3-14-33-22-16-25(30)27(26(31)17-22)20-9-6-18(7-10-20)4-5-19-8-12-23-21(15-19)11-13-24(29)28(23)32/h6-13,15-17H,2-3,14H2,1H3.
What are the key properties of 6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene?
6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene has a molecular weight of 448.46 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139858779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).