Question 1

What is the IUPAC name of 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene;bis(2-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene);1-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene;4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-2-fluoro-1-(4-methylphenyl)benzene;4-[4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]phenyl]-2-fluoro-1-methylbenzene;2-[[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;2-[[3,5-difluoro-4-(4-methylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;1-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene?

Accepted Answer

The IUPAC name of 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene;bis(2-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene);1-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene;4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-2-fluoro-1-(4-methylphenyl)benzene;4-[4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]phenyl]-2-fluoro-1-methylbenzene;2-[[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;2-[[3,5-difluoro-4-(4-methylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;1-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene (CID 159559185) is 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene;bis(2-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene);1-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene;4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-2-fluoro-1-(4-methylphenyl)benzene;4-[4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]phenyl]-2-fluoro-1-methylbenzene;2-[[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;2-[[3,5-difluoro-4-(4-methylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;1-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene.

Question 2

What is the SMILES notation for 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene;bis(2-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene);1-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene;4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-2-fluoro-1-(4-methylphenyl)benzene;4-[4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]phenyl]-2-fluoro-1-methylbenzene;2-[[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;2-[[3,5-difluoro-4-(4-methylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;1-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene?

Accepted Answer

The canonical SMILES for 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene;bis(2-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene);1-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene;4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-2-fluoro-1-(4-methylphenyl)benzene;4-[4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]phenyl]-2-fluoro-1-methylbenzene;2-[[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;2-[[3,5-difluoro-4-(4-methylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;1-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene is Cc1c(F)cc(-c2c(F)cc(OC(F)(F)c3c(F)cc(C4CCC(C)CC4)cc3F)cc2F)cc1F.Cc1ccc(-c2c(F)cc(OC(F)(F)c3c(F)cc(CCC4CCC(C)CC4)cc3F)cc2F)cc1.Cc1ccc(-c2c(F)cc(OC(F)(F)c3ccc(CCC4CCC(C)CC4)cc3F)cc2F)cc1.Cc1ccc(-c2ccc(OC(F)(F)c3c(F)cc(CCC4CCC(C)CC4)cc3F)cc2F)cc1.Cc1ccc(-c2ccc(OC(F)(F)c3c(F)cc(CCC4CCC(C)CC4)cc3F)cc2F)cc1.Cc1ccc(-c2ccc(OC(F)(F)c3ccc(CCC4CCC(C)CC4)cc3)cc2)cc1F.Cc1ccc(-c2ccc(OC(F)(F)c3ccc(CCC4CCC(C)CC4)cc3)cc2F)cc1.Cc1ccc(-c2ccc(OC(F)(F)c3ccc(CCC4CCC(C)CC4)cc3F)cc2)cc1.Cc1ccc(-c2ccc(OC(F)(F)c3ccc(CCC4CCC(C)CC4)cc3F)cc2F)cc1.

Question 3

What is the InChIKey of 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene;bis(2-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene);1-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene;4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-2-fluoro-1-(4-methylphenyl)benzene;4-[4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]phenyl]-2-fluoro-1-methylbenzene;2-[[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;2-[[3,5-difluoro-4-(4-methylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;1-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene?

Accepted Answer

The InChIKey is MGJONJNSICSJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6O.3C29H29F5O.C29H30F4O.3C29H31F3O.C27H22F8O/c1-17-3-7-19(8-4-17)9-10-20-13-25(32)28(26(33)14-20)29(34,35)36-22-15-23(30)27(24(31)16-22)21-11-5-18(2)6-12-21;1-18-3-7-20(8-4-18)9-10-21-11-14-24(25(30)15-21)29(33,34)35-23-16-26(31)28(27(32)17-23)22-12-5-19(2)6-13-22;2*1-18-3-7-20(8-4-18)9-10-21-15-26(31)28(27(32)16-21)29(33,34)35-23-13-14-24(25(30)17-23)22-11-5-19(2)6-12-22;1-19-3-7-21(8-4-19)9-10-22-11-16-26(28(31)17-22)29(32,33)34-24-14-15-25(27(30)18-24)23-12-5-20(2)6-13-23;1-20-3-7-22(8-4-20)9-10-23-11-15-25(16-12-23)29(31,32)33-26-17-18-27(28(30)19-26)24-13-5-21(2)6-14-24;1-20-3-7-22(8-4-20)9-10-23-11-18-27(28(30)19-23)29(31,32)33-26-16-14-25(15-17-26)24-12-5-21(2)6-13-24;1-20-3-6-22(7-4-20)8-9-23-10-15-26(16-11-23)29(31,32)33-27-17-13-24(14-18-27)25-12-5-21(2)28(30)19-25;1-13-3-5-15(6-4-13)16-7-23(32)26(24(33)8-16)27(34,35)36-18-11-21(30)25(22(31)12-18)17-9-19(28)14(2)20(29)10-17/h5-6,11-17,19H,3-4,7-10H2,1-2H3;3*5-6,11-18,20H,3-4,7-10H2,1-2H3;5-6,11-19,21H,3-4,7-10H2,1-2H3;2*5-6,11-20,22H,3-4,7-10H2,1-2H3;5,10-20,22H,3-4,6-9H2,1-2H3;7-13,15H,3-6H2,1-2H3.

Question 4

What are the key properties of 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene;bis(2-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene);1-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene;4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-2-fluoro-1-(4-methylphenyl)benzene;4-[4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]phenyl]-2-fluoro-1-methylbenzene;2-[[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;2-[[3,5-difluoro-4-(4-methylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;1-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene?

Accepted Answer

5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene;bis(2-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene);1-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene;4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-2-fluoro-1-(4-methylphenyl)benzene;4-[4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]phenyl]-2-fluoro-1-methylbenzene;2-[[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;2-[[3,5-difluoro-4-(4-methylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;1-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene has a molecular weight of 4314.84 g/mol, XLogP of 79.82, 61 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene;bis(2-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene);1-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene;4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-2-fluoro-1-(4-methylphenyl)benzene;4-[4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]phenyl]-2-fluoro-1-methylbenzene;2-[[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;2-[[3,5-difluoro-4-(4-methylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;1-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 159559185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene;bis(2-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene);1-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene;4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-2-fluoro-1-(4-methylphenyl)benzene;4-[4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]phenyl]-2-fluoro-1-methylbenzene;2-[[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;2-[[3,5-difluoro-4-(4-methylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;1-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene
PubChem CID	159559185
Molecular Formula	C259H260F42O9
Molecular Weight	4314.84 g/mol
Exact Mass	4311.92
IUPAC Name	5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene;bis(2-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene);1-[difluoro-[3-fluoro-4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene;4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-2-fluoro-1-(4-methylphenyl)benzene;4-[4-[difluoro-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]phenyl]-2-fluoro-1-methylbenzene;2-[[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;2-[[3,5-difluoro-4-(4-methylphenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;1-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]benzene
SMILES	Cc1c(F)cc(-c2c(F)cc(OC(F)(F)c3c(F)cc(C4CCC(C)CC4)cc3F)cc2F)cc1F.Cc1ccc(-c2c(F)cc(OC(F)(F)c3c(F)cc(CCC4CCC(C)CC4)cc3F)cc2F)cc1.Cc1ccc(-c2c(F)cc(OC(F)(F)c3ccc(CCC4CCC(C)CC4)cc3F)cc2F)cc1.Cc1ccc(-c2ccc(OC(F)(F)c3c(F)cc(CCC4CCC(C)CC4)cc3F)cc2F)cc1.Cc1ccc(-c2ccc(OC(F)(F)c3c(F)cc(CCC4CCC(C)CC4)cc3F)cc2F)cc1.Cc1ccc(-c2ccc(OC(F)(F)c3ccc(CCC4CCC(C)CC4)cc3)cc2)cc1F.Cc1ccc(-c2ccc(OC(F)(F)c3ccc(CCC4CCC(C)CC4)cc3)cc2F)cc1.Cc1ccc(-c2ccc(OC(F)(F)c3ccc(CCC4CCC(C)CC4)cc3F)cc2)cc1.Cc1ccc(-c2ccc(OC(F)(F)c3ccc(CCC4CCC(C)CC4)cc3F)cc2F)cc1
InChI	InChI=1S/C29H28F6O.3C29H29F5O.C29H30F4O.3C29H31F3O.C27H22F8O/c1-17-3-7-19(8-4-17)9-10-20-13-25(32)28(26(33)14-20)29(34,35)36-22-15-23(30)27(24(31)16-22)21-11-5-18(2)6-12-21;1-18-3-7-20(8-4-18)9-10-21-11-14-24(25(30)15-21)29(33,34)35-23-16-26(31)28(27(32)17-23)22-12-5-19(2)6-13-22;21-18-3-7-20(8-4-18)9-10-21-15-26(31)28(27(32)16-21)29(33,34)35-23-13-14-24(25(30)17-23)22-11-5-19(2)6-12-22;1-19-3-7-21(8-4-19)9-10-22-11-16-26(28(31)17-22)29(32,33)34-24-14-15-25(27(30)18-24)23-12-5-20(2)6-13-23;1-20-3-7-22(8-4-20)9-10-23-11-15-25(16-12-23)29(31,32)33-26-17-18-27(28(30)19-26)24-13-5-21(2)6-14-24;1-20-3-7-22(8-4-20)9-10-23-11-18-27(28(30)19-23)29(31,32)33-26-16-14-25(15-17-26)24-12-5-21(2)6-13-24;1-20-3-6-22(7-4-20)8-9-23-10-15-26(16-11-23)29(31,32)33-27-17-13-24(14-18-27)25-12-5-21(2)28(30)19-25;1-13-3-5-15(6-4-13)16-7-23(32)26(24(33)8-16)27(34,35)36-18-11-21(30)25(22(31)12-18)17-9-19(28)14(2)20(29)10-17/h5-6,11-17,19H,3-4,7-10H2,1-2H3;35-6,11-18,20H,3-4,7-10H2,1-2H3;5-6,11-19,21H,3-4,7-10H2,1-2H3;2*5-6,11-20,22H,3-4,7-10H2,1-2H3;5,10-20,22H,3-4,6-9H2,1-2H3;7-13,15H,3-6H2,1-2H3
InChIKey	MGJONJNSICSJGT-UHFFFAOYSA-N
XLogP	79.82
TPSA	83.07 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	61
Heavy Atoms	310
Complexity	—

Rule	Value
MW ≤ 500	4314.84
LogP ≤ 5	79.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions