5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene

C34H19F11O2 — CID 129036882

IUPAC5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
SMILESCCCCOc1ccc(C#Cc2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C34H19F11O2/c1-2-3-12-46-23-11-10-22(26(36)16-23)8-5-19-4-7-21(25(35)13-19)9-6-20-14-27(37)32(28(38)15-20)34(44,45)47-24-17-29(39)31(30(40)18-24)33(41,42)43/h4,7,10-11,13-18H,2-3,12H2,1H3
InChIKeyXCALKPDJUJAACB-UHFFFAOYSA-N
MW668.50 g/mol
LogP9.65
Rot. Bonds7

About 5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene

5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene (PubChem CID 129036882) has the molecular formula C34H19F11O2 and a molecular weight of 668.50 g/mol. Its IUPAC name is 5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
PubChem CID129036882
Molecular FormulaC34H19F11O2
Molecular Weight668.50 g/mol
Exact Mass668.12
IUPAC Name5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
SMILESCCCCOc1ccc(C#Cc2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C34H19F11O2/c1-2-3-12-46-23-11-10-22(26(36)16-23)8-5-19-4-7-21(25(35)13-19)9-6-20-14-27(37)32(28(38)15-20)34(44,45)47-24-17-29(39)31(30(40)18-24)33(41,42)43/h4,7,10-11,13-18H,2-3,12H2,1H3
InChIKeyXCALKPDJUJAACB-UHFFFAOYSA-N
XLogP9.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.50
LogP ≤ 59.65
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

5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036823
5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036449
5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036723
2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129036965
5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129037576
1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene
CID 129036890
2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 129036736
5-but-3-enyl-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129037578
2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene
CID 129036487
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(2-fluoro-4-pentylphenyl)ethynyl]benzene
CID 129036603
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 144975580
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 5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene?
The IUPAC name of 5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene (CID 129036882) is 5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene is CCCCOc1ccc(C#Cc2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene?
The InChIKey is XCALKPDJUJAACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19F11O2/c1-2-3-12-46-23-11-10-22(26(36)16-23)8-5-19-4-7-21(25(35)13-19)9-6-20-14-27(37)32(28(38)15-20)34(44,45)47-24-17-29(39)31(30(40)18-24)33(41,42)43/h4,7,10-11,13-18H,2-3,12H2,1H3.
What are the key properties of 5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene?
5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene has a molecular weight of 668.50 g/mol, XLogP of 9.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene is sourced from PubChem (CID 129036882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).