5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene

C33H26F6O — CID 123849859

IUPAC5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESCCCCc1ccc(C#Cc2ccc(-c3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2CC)cc1
InChIInChI=1S/C33H26F6O/c1-3-5-6-21-7-9-22(10-8-21)11-12-24-13-14-25(17-23(24)4-2)26-15-16-28(29(34)18-26)27-19-30(35)32(31(36)20-27)40-33(37,38)39/h7-10,13-20H,3-6H2,1-2H3
InChIKeyXVGMTKDEFKCPSH-UHFFFAOYSA-N
MW552.56 g/mol
LogP9.64
Rot. Bonds7

About 5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene

5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene (PubChem CID 123849859) has the molecular formula C33H26F6O and a molecular weight of 552.56 g/mol. Its IUPAC name is 5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
PubChem CID123849859
Molecular FormulaC33H26F6O
Molecular Weight552.56 g/mol
Exact Mass552.19
IUPAC Name5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
SMILESCCCCc1ccc(C#Cc2ccc(-c3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2CC)cc1
InChIInChI=1S/C33H26F6O/c1-3-5-6-21-7-9-22(10-8-21)11-12-24-13-14-25(17-23(24)4-2)26-15-16-28(29(34)18-26)27-19-30(35)32(31(36)20-27)40-33(37,38)39/h7-10,13-20H,3-6H2,1-2H3
InChIKeyXVGMTKDEFKCPSH-UHFFFAOYSA-N
XLogP9.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-2-[[3,5-dichloro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129037356
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile
CID 171752218
2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene
CID 139883297
5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 129037017
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851535
7-butyl-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluoro-9H-fluorene
CID 139883707
5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 170900221
1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene
CID 134371371
4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene
CID 122435256
2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
CID 59329628
1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene
CID 134415370

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The IUPAC name of 5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene (CID 123849859) is 5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The canonical SMILES for 5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene is CCCCc1ccc(C#Cc2ccc(-c3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2CC)cc1.
What is the InChIKey of 5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
The InChIKey is XVGMTKDEFKCPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F6O/c1-3-5-6-21-7-9-22(10-8-21)11-12-24-13-14-25(17-23(24)4-2)26-15-16-28(29(34)18-26)27-19-30(35)32(31(36)20-27)40-33(37,38)39/h7-10,13-20H,3-6H2,1-2H3.
What are the key properties of 5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene?
5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene has a molecular weight of 552.56 g/mol, XLogP of 9.64, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 123849859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).