5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine

C98H62Cl4F19N3O4 — CID 158012638

IUPAC5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(C#Cc2ccc(C(F)(F)Oc3ccc(C#Cc4cc(Cl)c(C(F)(F)F)c(Cl)c4)c(F)c3)c(F)c2)nc1.CCCCOc1ccc(C#Cc2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(Cl)c(Cl)c4)c(F)c3)c(F)c2)nc1.CCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C33H21Cl2F7N2O.C33H21F7O.C32H20Cl2F5NO2/c1-2-3-4-5-22-18-43-30(44-19-22)13-8-20-7-12-25(29(37)16-20)33(41,42)45-24-11-10-23(28(36)17-24)9-6-21-14-26(34)31(27(35)15-21)32(38,39)40;1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-14-25(15-12-23)33(39,40)41-26-19-28(34)27(29(35)20-26)16-13-24-17-30(36)32(38)31(37)18-24;1-2-3-14-41-25-12-10-23(40-19-25)9-5-20-6-13-26(29(36)16-20)32(38,39)42-24-11-8-22(28(35)18-24)7-4-21-15-27(33)31(34)30(37)17-21/h7,10-12,14-19H,2-5H2,1H3;5-8,11-12,14-15,17-20H,2-4H2,1H3;6,8,10-13,15-19H,2-3,14H2,1H3
InChIKeyFFBTXIHWGNIZGP-UHFFFAOYSA-N
MW1848.36 g/mol
LogP27.31
Rot. Bonds20

About 5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine

5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine (PubChem CID 158012638) has the molecular formula C98H62Cl4F19N3O4 and a molecular weight of 1848.36 g/mol. Its IUPAC name is 5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine
PubChem CID158012638
Molecular FormulaC98H62Cl4F19N3O4
Molecular Weight1848.36 g/mol
Exact Mass1845.32
IUPAC Name5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(C#Cc2ccc(C(F)(F)Oc3ccc(C#Cc4cc(Cl)c(C(F)(F)F)c(Cl)c4)c(F)c3)c(F)c2)nc1.CCCCOc1ccc(C#Cc2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(Cl)c(Cl)c4)c(F)c3)c(F)c2)nc1.CCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C33H21Cl2F7N2O.C33H21F7O.C32H20Cl2F5NO2/c1-2-3-4-5-22-18-43-30(44-19-22)13-8-20-7-12-25(29(37)16-20)33(41,42)45-24-11-10-23(28(36)17-24)9-6-21-14-26(34)31(27(35)15-21)32(38,39)40;1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-14-25(15-12-23)33(39,40)41-26-19-28(34)27(29(35)20-26)16-13-24-17-30(36)32(38)31(37)18-24;1-2-3-14-41-25-12-10-23(40-19-25)9-5-20-6-13-26(29(36)16-20)32(38,39)42-24-11-8-22(28(35)18-24)7-4-21-15-27(33)31(34)30(37)17-21/h7,10-12,14-19H,2-5H2,1H3;5-8,11-12,14-15,17-20H,2-4H2,1H3;6,8,10-13,15-19H,2-3,14H2,1H3
InChIKeyFFBTXIHWGNIZGP-UHFFFAOYSA-N
XLogP27.31
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001848.36
LogP ≤ 527.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine with MolForge

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Related Compounds

2-Cyclobutylmethoxy-4-(6-fluoro-3-pyridyloxy)-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrimidine
CID 10256470
2-[5-[(3,4-Dichlorophenyl)methoxy]pyridin-2-yl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol
CID 90053246
2-[3-Chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]ethanol
CID 144947639
CID 157111127
CID 157111127
CID 157231012
CID 157231012
CID 157692924
CID 157692924
CID 157720778
CID 157720778
CID 159054946
CID 159054946
CID 159297519
CID 159297519
CID 159305766
CID 159305766
CID 159342685
CID 159342685
CID 159421859
CID 159421859

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine?
The IUPAC name of 5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine (CID 158012638) is 5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine.
What is the SMILES notation for 5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine?
The canonical SMILES for 5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine is CCCCCc1cnc(C#Cc2ccc(C(F)(F)Oc3ccc(C#Cc4cc(Cl)c(C(F)(F)F)c(Cl)c4)c(F)c3)c(F)c2)nc1.CCCCOc1ccc(C#Cc2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(Cl)c(Cl)c4)c(F)c3)c(F)c2)nc1.CCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.
What is the InChIKey of 5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine?
The InChIKey is FFBTXIHWGNIZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21Cl2F7N2O.C33H21F7O.C32H20Cl2F5NO2/c1-2-3-4-5-22-18-43-30(44-19-22)13-8-20-7-12-25(29(37)16-20)33(41,42)45-24-11-10-23(28(36)17-24)9-6-21-14-26(34)31(27(35)15-21)32(38,39)40;1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-14-25(15-12-23)33(39,40)41-26-19-28(34)27(29(35)20-26)16-13-24-17-30(36)32(38)31(37)18-24;1-2-3-14-41-25-12-10-23(40-19-25)9-5-20-6-13-26(29(36)16-20)32(38,39)42-24-11-8-22(28(35)18-24)7-4-21-15-27(33)31(34)30(37)17-21/h7,10-12,14-19H,2-5H2,1H3;5-8,11-12,14-15,17-20H,2-4H2,1H3;6,8,10-13,15-19H,2-3,14H2,1H3.
What are the key properties of 5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine?
5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine has a molecular weight of 1848.36 g/mol, XLogP of 27.31, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine is sourced from PubChem (CID 158012638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).