5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine

C276H180F68N6O12 — CID 158584934

IUPAC5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine
SMILESC=CCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.C=CCOc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCCc1ccc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCCc1cnc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCOc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCc1cnc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C32H23F7O.C31H19F10NO.C31H21F9N2O2.C31H22F7NO.C31H21F7O2.C31H21F7O.C31H19F7O.C30H17F7O2.C28H17F7N2O/c1-2-3-4-5-20-8-12-23(13-9-20)24-14-10-21(11-15-24)6-7-22-16-26(33)30(27(34)17-22)32(38,39)40-25-18-28(35)31(37)29(36)19-25;1-2-3-4-17-6-10-27(42-16-17)20-9-8-19(22(32)13-20)7-5-18-11-23(33)29(24(34)12-18)31(40,41)43-21-14-25(35)28(26(36)15-21)30(37,38)39;1-2-3-4-5-19-16-41-29(42-17-19)21-10-9-20(24(32)13-21)8-6-18-7-11-23(25(33)12-18)30(36,37)43-22-14-26(34)28(27(35)15-22)44-31(38,39)40;1-2-3-4-5-20-8-13-29(39-18-20)22-11-10-21(25(32)15-22)9-6-19-7-12-24(26(33)14-19)31(37,38)40-23-16-27(34)30(36)28(35)17-23;1-2-3-14-39-23-12-10-22(11-13-23)21-8-6-19(7-9-21)4-5-20-15-25(32)29(26(33)16-20)31(37,38)40-24-17-27(34)30(36)28(35)18-24;2*1-2-3-4-19-7-11-22(12-8-19)23-13-9-20(10-14-23)5-6-21-15-25(32)29(26(33)16-21)31(37,38)39-24-17-27(34)30(36)28(35)18-24;1-2-13-38-22-11-9-21(10-12-22)20-7-5-18(6-8-20)3-4-19-14-24(31)28(25(32)15-19)30(36,37)39-23-16-26(33)29(35)27(34)17-23;1-2-3-17-14-36-27(37-15-17)19-8-7-18(22(29)11-19)6-4-16-5-9-21(23(30)10-16)28(34,35)38-20-12-24(31)26(33)25(32)13-20/h8-19H,2-5H2,1H3;6,8-16H,2-4H2,1H3;7,9-17H,2-5H2,1H3;7-8,10-18H,2-5H2,1H3;6-13,15-18H,2-3,14H2,1H3;7-18H,2-4H2,1H3;2,7-18H,1,3-4H2;2,5-12,14-17H,1,13H2;5,7-15H,2-3H2,1H3
InChIKeyHTSBLKYSWQPCSR-UHFFFAOYSA-N
MW5064.37 g/mol
LogP78.04
Rot. Bonds67

About 5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine

5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine (PubChem CID 158584934) has the molecular formula C276H180F68N6O12 and a molecular weight of 5064.37 g/mol. Its IUPAC name is 5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine.

Molecular Properties

Compound Name5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine
PubChem CID158584934
Molecular FormulaC276H180F68N6O12
Molecular Weight5064.37 g/mol
Exact Mass5061.26
IUPAC Name5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine
SMILESC=CCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.C=CCOc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCCc1ccc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCCc1cnc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCOc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCc1cnc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C32H23F7O.C31H19F10NO.C31H21F9N2O2.C31H22F7NO.C31H21F7O2.C31H21F7O.C31H19F7O.C30H17F7O2.C28H17F7N2O/c1-2-3-4-5-20-8-12-23(13-9-20)24-14-10-21(11-15-24)6-7-22-16-26(33)30(27(34)17-22)32(38,39)40-25-18-28(35)31(37)29(36)19-25;1-2-3-4-17-6-10-27(42-16-17)20-9-8-19(22(32)13-20)7-5-18-11-23(33)29(24(34)12-18)31(40,41)43-21-14-25(35)28(26(36)15-21)30(37,38)39;1-2-3-4-5-19-16-41-29(42-17-19)21-10-9-20(24(32)13-21)8-6-18-7-11-23(25(33)12-18)30(36,37)43-22-14-26(34)28(27(35)15-22)44-31(38,39)40;1-2-3-4-5-20-8-13-29(39-18-20)22-11-10-21(25(32)15-22)9-6-19-7-12-24(26(33)14-19)31(37,38)40-23-16-27(34)30(36)28(35)17-23;1-2-3-14-39-23-12-10-22(11-13-23)21-8-6-19(7-9-21)4-5-20-15-25(32)29(26(33)16-20)31(37,38)40-24-17-27(34)30(36)28(35)18-24;2*1-2-3-4-19-7-11-22(12-8-19)23-13-9-20(10-14-23)5-6-21-15-25(32)29(26(33)16-21)31(37,38)39-24-17-27(34)30(36)28(35)18-24;1-2-13-38-22-11-9-21(10-12-22)20-7-5-18(6-8-20)3-4-19-14-24(31)28(25(32)15-19)30(36,37)39-23-16-26(33)29(35)27(34)17-23;1-2-3-17-14-36-27(37-15-17)19-8-7-18(22(29)11-19)6-4-16-5-9-21(23(30)10-16)28(34,35)38-20-12-24(31)26(33)25(32)13-20/h8-19H,2-5H2,1H3;6,8-16H,2-4H2,1H3;7,9-17H,2-5H2,1H3;7-8,10-18H,2-5H2,1H3;6-13,15-18H,2-3,14H2,1H3;7-18H,2-4H2,1H3;2,7-18H,1,3-4H2;2,5-12,14-17H,1,13H2;5,7-15H,2-3H2,1H3
InChIKeyHTSBLKYSWQPCSR-UHFFFAOYSA-N
XLogP78.04
TPSA188.10 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds67
Heavy Atoms362
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005064.37
LogP ≤ 578.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine?
The IUPAC name of 5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine (CID 158584934) is 5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine.
What is the SMILES notation for 5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine?
The canonical SMILES for 5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine is C=CCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.C=CCOc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCCc1ccc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCCc1cnc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCOc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCc1cnc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine?
The InChIKey is HTSBLKYSWQPCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F7O.C31H19F10NO.C31H21F9N2O2.C31H22F7NO.C31H21F7O2.C31H21F7O.C31H19F7O.C30H17F7O2.C28H17F7N2O/c1-2-3-4-5-20-8-12-23(13-9-20)24-14-10-21(11-15-24)6-7-22-16-26(33)30(27(34)17-22)32(38,39)40-25-18-28(35)31(37)29(36)19-25;1-2-3-4-17-6-10-27(42-16-17)20-9-8-19(22(32)13-20)7-5-18-11-23(33)29(24(34)12-18)31(40,41)43-21-14-25(35)28(26(36)15-21)30(37,38)39;1-2-3-4-5-19-16-41-29(42-17-19)21-10-9-20(24(32)13-21)8-6-18-7-11-23(25(33)12-18)30(36,37)43-22-14-26(34)28(27(35)15-22)44-31(38,39)40;1-2-3-4-5-20-8-13-29(39-18-20)22-11-10-21(25(32)15-22)9-6-19-7-12-24(26(33)14-19)31(37,38)40-23-16-27(34)30(36)28(35)17-23;1-2-3-14-39-23-12-10-22(11-13-23)21-8-6-19(7-9-21)4-5-20-15-25(32)29(26(33)16-20)31(37,38)40-24-17-27(34)30(36)28(35)18-24;2*1-2-3-4-19-7-11-22(12-8-19)23-13-9-20(10-14-23)5-6-21-15-25(32)29(26(33)16-21)31(37,38)39-24-17-27(34)30(36)28(35)18-24;1-2-13-38-22-11-9-21(10-12-22)20-7-5-18(6-8-20)3-4-19-14-24(31)28(25(32)15-19)30(36,37)39-23-16-26(33)29(35)27(34)17-23;1-2-3-17-14-36-27(37-15-17)19-8-7-18(22(29)11-19)6-4-16-5-9-21(23(30)10-16)28(34,35)38-20-12-24(31)26(33)25(32)13-20/h8-19H,2-5H2,1H3;6,8-16H,2-4H2,1H3;7,9-17H,2-5H2,1H3;7-8,10-18H,2-5H2,1H3;6-13,15-18H,2-3,14H2,1H3;7-18H,2-4H2,1H3;2,7-18H,1,3-4H2;2,5-12,14-17H,1,13H2;5,7-15H,2-3H2,1H3.
What are the key properties of 5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine?
5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine has a molecular weight of 5064.37 g/mol, XLogP of 78.04, 67 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[2-[4-(4-butoxyphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyridine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3-fluorophenyl]-5-propylpyrimidine is sourced from PubChem (CID 158584934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).