5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene

C33H20F8O — CID 129037507

IUPAC5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C33H20F8O/c1-2-3-4-20-5-10-23(27(34)15-20)11-6-21-7-12-24(28(35)16-21)13-8-22-9-14-26(29(36)17-22)33(40,41)42-25-18-30(37)32(39)31(38)19-25/h5,7,9-10,12,14-19H,2-4H2,1H3
InChIKeyWGOFMICQDHKBBP-UHFFFAOYSA-N
MW584.51 g/mol
LogP8.79
Rot. Bonds6

About 5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene

5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene (PubChem CID 129037507) has the molecular formula C33H20F8O and a molecular weight of 584.51 g/mol. Its IUPAC name is 5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
PubChem CID129037507
Molecular FormulaC33H20F8O
Molecular Weight584.51 g/mol
Exact Mass584.14
IUPAC Name5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C33H20F8O/c1-2-3-4-20-5-10-23(27(34)15-20)11-6-21-7-12-24(28(35)16-21)13-8-22-9-14-26(29(36)17-22)33(40,41)42-25-18-30(37)32(39)31(38)19-25/h5,7,9-10,12,14-19H,2-4H2,1H3
InChIKeyWGOFMICQDHKBBP-UHFFFAOYSA-N
XLogP8.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.51
LogP ≤ 58.79
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

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
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
CID 54461993
5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene
CID 129036345
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-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 134212584
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
5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 129036243
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-[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-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129036965
1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 144975580

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene (CID 129037507) is 5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene is CCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The InChIKey is WGOFMICQDHKBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F8O/c1-2-3-4-20-5-10-23(27(34)15-20)11-6-21-7-12-24(28(35)16-21)13-8-22-9-14-26(29(36)17-22)33(40,41)42-25-18-30(37)32(39)31(38)19-25/h5,7,9-10,12,14-19H,2-4H2,1H3.
What are the key properties of 5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene has a molecular weight of 584.51 g/mol, XLogP of 8.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 129037507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).