6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene

C27H17F5O — CID 139857392

IUPAC6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESCCCOc1cc(F)c(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C27H17F5O/c1-2-11-33-20-14-22(28)25(23(29)15-20)18-8-5-16(6-9-18)3-4-17-7-10-21-19(12-17)13-24(30)27(32)26(21)31/h5-10,12-15H,2,11H2,1H3
InChIKeyYTRJGGWPDQAPSN-UHFFFAOYSA-N
MW452.42 g/mol
LogP7.39
Rot. Bonds4

About 6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene

6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139857392) has the molecular formula C27H17F5O and a molecular weight of 452.42 g/mol. Its IUPAC name is 6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene
PubChem CID139857392
Molecular FormulaC27H17F5O
Molecular Weight452.42 g/mol
Exact Mass452.12
IUPAC Name6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESCCCOc1cc(F)c(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C27H17F5O/c1-2-11-33-20-14-22(28)25(23(29)15-20)18-8-5-16(6-9-18)3-4-17-7-10-21-19(12-17)13-24(30)27(32)26(21)31/h5-10,12-15H,2,11H2,1H3
InChIKeyYTRJGGWPDQAPSN-UHFFFAOYSA-N
XLogP7.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858605
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
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-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858792
1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene
CID 139857356
6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857135
6-[2-[4-(4-ethyl-2,6-difluorophenyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139847315
6-[2-[4-[2-(2,6-difluoro-4-propoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859380
1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857257
6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857935
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858728

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene (CID 139857392) is 6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene is CCCOc1cc(F)c(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1.
What is the InChIKey of 6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The InChIKey is YTRJGGWPDQAPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F5O/c1-2-11-33-20-14-22(28)25(23(29)15-20)18-8-5-16(6-9-18)3-4-17-7-10-21-19(12-17)13-24(30)27(32)26(21)31/h5-10,12-15H,2,11H2,1H3.
What are the key properties of 6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene?
6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene has a molecular weight of 452.42 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139857392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).