4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

C24H15F8NO2 — CID 173325825

IUPAC4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
SMILESCCCCc1cc(F)c(-c2c(O)cc(F)c(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)c2F)c(F)c1
InChIInChI=1S/C24H15F8NO2/c1-2-3-4-11-5-16(27)20(17(28)6-11)21-19(34)9-18(29)22(23(21)30)24(31,32)35-12-7-14(25)13(10-33)15(26)8-12/h5-9,34H,2-4H2,1H3
InChIKeyLNCKXOPHWITGRJ-UHFFFAOYSA-N
MW501.37 g/mol
LogP7.24
Rot. Bonds7

About 4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (PubChem CID 173325825) has the molecular formula C24H15F8NO2 and a molecular weight of 501.37 g/mol. Its IUPAC name is 4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
PubChem CID173325825
Molecular FormulaC24H15F8NO2
Molecular Weight501.37 g/mol
Exact Mass501.10
IUPAC Name4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
SMILESCCCCc1cc(F)c(-c2c(O)cc(F)c(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)c2F)c(F)c1
InChIInChI=1S/C24H15F8NO2/c1-2-3-4-11-5-16(27)20(17(28)6-11)21-19(34)9-18(29)22(23(21)30)24(31,32)35-12-7-14(25)13(10-33)15(26)8-12/h5-9,34H,2-4H2,1H3
InChIKeyLNCKXOPHWITGRJ-UHFFFAOYSA-N
XLogP7.24
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile with MolForge

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Related Compounds

2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 22440512
4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol
CID 173325759
4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol
CID 173325900
5-(4-butyl-2-fluorophenyl)-2-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036919
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-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036442
5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
CID 59583236
2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129036625
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 59329007
5-(4-butyl-2-fluorophenyl)-2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-(4-butyl-2-fluorophenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-hexylphenyl)benzene;2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene;2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
CID 159900691
2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 123841253
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59328398

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (CID 173325825) is 4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is CCCCc1cc(F)c(-c2c(O)cc(F)c(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)c2F)c(F)c1.
What is the InChIKey of 4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
The InChIKey is LNCKXOPHWITGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F8NO2/c1-2-3-4-11-5-16(27)20(17(28)6-11)21-19(34)9-18(29)22(23(21)30)24(31,32)35-12-7-14(25)13(10-33)15(26)8-12/h5-9,34H,2-4H2,1H3.
What are the key properties of 4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile has a molecular weight of 501.37 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is sourced from PubChem (CID 173325825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).