6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene

C36H23F9O — CID 134371233

IUPAC6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene
SMILESCCCCc1ccc(-c2cc(C)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c5c(F)c(F)c(F)cc5c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C36H23F9O/c1-3-4-5-20-6-9-22(10-7-20)23-12-19(2)26(27(37)16-23)11-8-21-13-29(39)33(30(40)14-21)36(44,45)46-25-15-24-17-31(41)34(42)35(43)32(24)28(38)18-25/h6-7,9-10,12-18H,3-5H2,1-2H3
InChIKeyYPYWWWVMUYQDCX-UHFFFAOYSA-N
MW642.56 g/mol
LogP10.66
Rot. Bonds7

About 6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene

6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene (PubChem CID 134371233) has the molecular formula C36H23F9O and a molecular weight of 642.56 g/mol. Its IUPAC name is 6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene.

Molecular Properties

Compound Name6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene
PubChem CID134371233
Molecular FormulaC36H23F9O
Molecular Weight642.56 g/mol
Exact Mass642.16
IUPAC Name6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene
SMILESCCCCc1ccc(-c2cc(C)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c5c(F)c(F)c(F)cc5c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C36H23F9O/c1-3-4-5-20-6-9-22(10-7-20)23-12-19(2)26(27(37)16-23)11-8-21-13-29(39)33(30(40)14-21)36(44,45)46-25-15-24-17-31(41)34(42)35(43)32(24)28(38)18-25/h6-7,9-10,12-18H,3-5H2,1-2H3
InChIKeyYPYWWWVMUYQDCX-UHFFFAOYSA-N
XLogP10.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.56
LogP ≤ 510.66
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-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene
CID 134371231
6-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-5-methoxy-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3,8-trifluoronaphthalene
CID 134371400
6-[[4-[4-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-2-fluoro-5-methylphenyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene
CID 134371374
5-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036919
5-(4-but-3-enylphenyl)-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036266
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[2-[4-(4-ethoxyphenyl)-2,6-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036769
5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 129037017
6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 134554735
2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 129036736
1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene
CID 129036509
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
5-[4-[4-(4-butylphenyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59329730

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene?
The IUPAC name of 6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene (CID 134371233) is 6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene.
What is the SMILES notation for 6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene?
The canonical SMILES for 6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene is CCCCc1ccc(-c2cc(C)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c5c(F)c(F)c(F)cc5c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene?
The InChIKey is YPYWWWVMUYQDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23F9O/c1-3-4-5-20-6-9-22(10-7-20)23-12-19(2)26(27(37)16-23)11-8-21-13-29(39)33(30(40)14-21)36(44,45)46-25-15-24-17-31(41)34(42)35(43)32(24)28(38)18-25/h6-7,9-10,12-18H,3-5H2,1-2H3.
What are the key properties of 6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene?
6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene has a molecular weight of 642.56 g/mol, XLogP of 10.66, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-[4-(4-butylphenyl)-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene is sourced from PubChem (CID 134371233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).