1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene

C25H20F6O2 — CID 134371139

IUPAC1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene
SMILESCCCCCc1cc(F)c(C#Cc2ccc3c(F)c(OC(F)(F)F)c(F)cc3c2)c(OC)c1
InChIInChI=1S/C25H20F6O2/c1-3-4-5-6-16-12-20(26)19(22(13-16)32-2)10-8-15-7-9-18-17(11-15)14-21(27)24(23(18)28)33-25(29,30)31/h7,9,11-14H,3-6H2,1-2H3
InChIKeyWPVYSPVLWDLLOQ-UHFFFAOYSA-N
MW466.42 g/mol
LogP7.30
Rot. Bonds6

About 1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene

1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene (PubChem CID 134371139) has the molecular formula C25H20F6O2 and a molecular weight of 466.42 g/mol. Its IUPAC name is 1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene.

Molecular Properties

Compound Name1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene
PubChem CID134371139
Molecular FormulaC25H20F6O2
Molecular Weight466.42 g/mol
Exact Mass466.14
IUPAC Name1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene
SMILESCCCCCc1cc(F)c(C#Cc2ccc3c(F)c(OC(F)(F)F)c(F)cc3c2)c(OC)c1
InChIInChI=1S/C25H20F6O2/c1-3-4-5-6-16-12-20(26)19(22(13-16)32-2)10-8-15-7-9-18-17(11-15)14-21(27)24(23(18)28)33-25(29,30)31/h7,9,11-14H,3-6H2,1-2H3
InChIKeyWPVYSPVLWDLLOQ-UHFFFAOYSA-N
XLogP7.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene
CID 142637977
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850643
2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129037152
2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129036511
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
CID 139884152
6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene
CID 87602913
2-[2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129037506
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
CID 139850527
6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139859072
2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883457
6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858605

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene?
The IUPAC name of 1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene (CID 134371139) is 1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene.
What is the SMILES notation for 1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene?
The canonical SMILES for 1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene is CCCCCc1cc(F)c(C#Cc2ccc3c(F)c(OC(F)(F)F)c(F)cc3c2)c(OC)c1.
What is the InChIKey of 1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene?
The InChIKey is WPVYSPVLWDLLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6O2/c1-3-4-5-6-16-12-20(26)19(22(13-16)32-2)10-8-15-7-9-18-17(11-15)14-21(27)24(23(18)28)33-25(29,30)31/h7,9,11-14H,3-6H2,1-2H3.
What are the key properties of 1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene?
1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene has a molecular weight of 466.42 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-6-[2-(2-fluoro-6-methoxy-4-pentylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene is sourced from PubChem (CID 134371139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).