1-[4-[(5E)-5-[4-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-fluorophenoxy]butyl]deca-5,9-dienoxy]phenyl]-2,3-difluoro-4-methylbenzene;5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane;1-[9-[2,3-difluoro-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)nonoxy]-2,3-difluoro-4-(4-methylphenyl)benzene;6-[4-[9-[4-(7,8-difluoro-2-propyl-3,4-dihydro-2H-chromen-6-yl)-2,3-difluorophenoxy]-5,5-diethylnonoxy]-2,3-difluorophenyl]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene;1-[4-[9-[4-[3,4-dimethyl-2-(trifluoromethyl)phenyl]phenoxy]-5-ethylnonoxy]phenyl]-4-ethoxy-2,3-bis(trifluoromethyl)benzene

C204H222F35NO14S — CID 161213110

About 1-[4-[(5E)-5-[4-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-fluorophenoxy]butyl]deca-5,9-dienoxy]phenyl]-2,3-difluoro-4-methylbenzene;5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane;1-[9-[2,3-difluoro-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)nonoxy]-2,3-difluoro-4-(4-methylphenyl)benzene;6-[4-[9-[4-(7,8-difluoro-2-propyl-3,4-dihydro-2H-chromen-6-yl)-2,3-difluorophenoxy]-5,5-diethylnonoxy]-2,3-difluorophenyl]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene;1-[4-[9-[4-[3,4-dimethyl-2-(trifluoromethyl)phenyl]phenoxy]-5-ethylnonoxy]phenyl]-4-ethoxy-2,3-bis(trifluoromethyl)benzene

1-[4-[(5E)-5-[4-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-fluorophenoxy]butyl]deca-5,9-dienoxy]phenyl]-2,3-difluoro-4-methylbenzene;5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane;1-[9-[2,3-difluoro-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)nonoxy]-2,3-difluoro-4-(4-methylphenyl)benzene;6-[4-[9-[4-(7,8-difluoro-2-propyl-3,4-dihydro-2H-chromen-6-yl)-2,3-difluorophenoxy]-5,5-diethylnonoxy]-2,3-difluorophenyl]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene;1-[4-[9-[4-[3,4-dimethyl-2-(trifluoromethyl)phenyl]phenoxy]-5-ethylnonoxy]phenyl]-4-ethoxy-2,3-bis(trifluoromethyl)benzene (PubChem CID 161213110) has the molecular formula C204H222F35NO14S and a molecular weight of 3609.01 g/mol. Its IUPAC name is 1-[4-[(5E)-5-[4-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-fluorophenoxy]butyl]deca-5,9-dienoxy]phenyl]-2,3-difluoro-4-methylbenzene;5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane;1-[9-[2,3-difluoro-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)nonoxy]-2,3-difluoro-4-(4-methylphenyl)benzene;6-[4-[9-[4-(7,8-difluoro-2-propyl-3,4-dihydro-2H-chromen-6-yl)-2,3-difluorophenoxy]-5,5-diethylnonoxy]-2,3-difluorophenyl]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene;1-[4-[9-[4-[3,4-dimethyl-2-(trifluoromethyl)phenyl]phenoxy]-5-ethylnonoxy]phenyl]-4-ethoxy-2,3-bis(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 1-[4-[(5E)-5-[4-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-fluorophenoxy]butyl]deca-5,9-dienoxy]phenyl]-2,3-difluoro-4-methylbenzene;5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane;1-[9-[2,3-difluoro-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)nonoxy]-2,3-difluoro-4-(4-methylphenyl)benzene;6-[4-[9-[4-(7,8-difluoro-2-propyl-3,4-dihydro-2H-chromen-6-yl)-2,3-difluorophenoxy]-5,5-diethylnonoxy]-2,3-difluorophenyl]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene;1-[4-[9-[4-[3,4-dimethyl-2-(trifluoromethyl)phenyl]phenoxy]-5-ethylnonoxy]phenyl]-4-ethoxy-2,3-bis(trifluoromethyl)benzene
• PubChem CID: 161213110
• Molecular Formula: C204H222F35NO14S
• Molecular Weight: 3609.01 g/mol
• Exact Mass: 3606.59
• IUPAC Name: 1-[4-[(5E)-5-[4-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-fluorophenoxy]butyl]deca-5,9-dienoxy]phenyl]-2,3-difluoro-4-methylbenzene;5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane;1-[9-[2,3-difluoro-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)nonoxy]-2,3-difluoro-4-(4-methylphenyl)benzene;6-[4-[9-[4-(7,8-difluoro-2-propyl-3,4-dihydro-2H-chromen-6-yl)-2,3-difluorophenoxy]-5,5-diethylnonoxy]-2,3-difluorophenyl]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene;1-[4-[9-[4-[3,4-dimethyl-2-(trifluoromethyl)phenyl]phenoxy]-5-ethylnonoxy]phenyl]-4-ethoxy-2,3-bis(trifluoromethyl)benzene
• SMILES: C=CCC/C=C(\CCCCOc1ccc(-c2ccc(C)c(F)c2F)cc1)CCCCOc1ccc(-c2cc(F)c(N=C=S)c(F)c2)c(F)c1.CCCC1CCc2cc(-c3ccc(OCCCCC(CC)(CC)CCCCOc4ccc(-c5cc6c(c(F)c5F)OC(CCC)CC6)c(F)c4F)c(F)c3F)c(F)c(F)c2O1.CCOc1ccc(-c2ccc(OCCCCC(CC)CCCCOc3ccc(-c4ccc(C)c(C)c4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1C(F)(F)F.CCOc1ccc(C2CCC(CCCCCC(CCCCCC3CCC(c4ccc(C)c(F)c4F)OC3)=C(F)F)CO2)c(F)c1F.Cc1ccc(-c2ccc(OCCCCC(CCCCOc3ccc(-c4ccc(C)cc4)c(F)c3F)C(F)(F)F)c(F)c2F)cc1
• InChI: InChI=1S/C49H56F8O4.C42H45F9O3.C40H38F5NO2S.C37H48F6O3.C36H35F7O2/c1-5-13-31-17-15-29-27-35(41(52)45(56)47(29)60-31)33-19-21-37(43(54)39(33)50)58-25-11-9-23-49(7-3,8-4)24-10-12-26-59-38-22-20-34(40(51)44(38)55)36-28-30-16-18-32(14-6-2)61-48(30)46(57)42(36)53;1-5-29(11-7-9-25-53-32-18-14-30(15-19-32)34-22-13-27(3)28(4)37(34)40(43,44)45)12-8-10-26-54-33-20-16-31(17-21-33)35-23-24-36(52-6-2)39(42(49,50)51)38(35)41(46,47)48;1-3-4-5-10-28(11-6-8-21-47-31-16-14-29(15-17-31)34-19-13-27(2)38(44)39(34)45)12-7-9-22-48-32-18-20-33(35(41)25-32)30-23-36(42)40(46-26-49)37(43)24-30;1-3-44-32-21-18-29(35(40)36(32)41)31-20-16-26(23-46-31)11-7-5-9-13-27(37(42)43)12-8-4-6-10-25-15-19-30(45-22-25)28-17-14-24(2)33(38)34(28)39;1-23-9-13-25(14-10-23)28-17-19-30(34(39)32(28)37)44-21-5-3-7-27(36(41,42)43)8-4-6-22-45-31-20-18-29(33(38)35(31)40)26-15-11-24(2)12-16-26/h19-22,27-28,31-32H,5-18,23-26H2,1-4H3;13-24,29H,5-12,25-26H2,1-4H3;3,10,13-20,23-25H,1,4-9,11-12,21-22H2,2H3;14,17-18,21,25-26,30-31H,3-13,15-16,19-20,22-23H2,1-2H3;9-20,27H,3-8,21-22H2,1-2H3/b;;28-10+
• InChIKey: UWMRHWIZJATWMI-LRCSQYCZSA-N
• XLogP: 63.90
• TPSA: 141.58 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 85
• Heavy Atoms: 255
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3609.01
LogP ≤ 5	63.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5E)-5-[4-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-fluorophenoxy]butyl]deca-5,9-dienoxy]phenyl]-2,3-difluoro-4-methylbenzene;5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane;1-[9-[2,3-difluoro-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)nonoxy]-2,3-difluoro-4-(4-methylphenyl)benzene;6-[4-[9-[4-(7,8-difluoro-2-propyl-3,4-dihydro-2H-chromen-6-yl)-2,3-difluorophenoxy]-5,5-diethylnonoxy]-2,3-difluorophenyl]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene;1-[4-[9-[4-[3,4-dimethyl-2-(trifluoromethyl)phenyl]phenoxy]-5-ethylnonoxy]phenyl]-4-ethoxy-2,3-bis(trifluoromethyl)benzene?

The IUPAC name of 1-[4-[(5E)-5-[4-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-fluorophenoxy]butyl]deca-5,9-dienoxy]phenyl]-2,3-difluoro-4-methylbenzene;5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane;1-[9-[2,3-difluoro-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)nonoxy]-2,3-difluoro-4-(4-methylphenyl)benzene;6-[4-[9-[4-(7,8-difluoro-2-propyl-3,4-dihydro-2H-chromen-6-yl)-2,3-difluorophenoxy]-5,5-diethylnonoxy]-2,3-difluorophenyl]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene;1-[4-[9-[4-[3,4-dimethyl-2-(trifluoromethyl)phenyl]phenoxy]-5-ethylnonoxy]phenyl]-4-ethoxy-2,3-bis(trifluoromethyl)benzene (CID 161213110) is 1-[4-[(5E)-5-[4-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-fluorophenoxy]butyl]deca-5,9-dienoxy]phenyl]-2,3-difluoro-4-methylbenzene;5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane;1-[9-[2,3-difluoro-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)nonoxy]-2,3-difluoro-4-(4-methylphenyl)benzene;6-[4-[9-[4-(7,8-difluoro-2-propyl-3,4-dihydro-2H-chromen-6-yl)-2,3-difluorophenoxy]-5,5-diethylnonoxy]-2,3-difluorophenyl]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene;1-[4-[9-[4-[3,4-dimethyl-2-(trifluoromethyl)phenyl]phenoxy]-5-ethylnonoxy]phenyl]-4-ethoxy-2,3-bis(trifluoromethyl)benzene.

What is the SMILES notation for 1-[4-[(5E)-5-[4-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-fluorophenoxy]butyl]deca-5,9-dienoxy]phenyl]-2,3-difluoro-4-methylbenzene;5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane;1-[9-[2,3-difluoro-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)nonoxy]-2,3-difluoro-4-(4-methylphenyl)benzene;6-[4-[9-[4-(7,8-difluoro-2-propyl-3,4-dihydro-2H-chromen-6-yl)-2,3-difluorophenoxy]-5,5-diethylnonoxy]-2,3-difluorophenyl]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene;1-[4-[9-[4-[3,4-dimethyl-2-(trifluoromethyl)phenyl]phenoxy]-5-ethylnonoxy]phenyl]-4-ethoxy-2,3-bis(trifluoromethyl)benzene?

The canonical SMILES for 1-[4-[(5E)-5-[4-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-fluorophenoxy]butyl]deca-5,9-dienoxy]phenyl]-2,3-difluoro-4-methylbenzene;5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane;1-[9-[2,3-difluoro-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)nonoxy]-2,3-difluoro-4-(4-methylphenyl)benzene;6-[4-[9-[4-(7,8-difluoro-2-propyl-3,4-dihydro-2H-chromen-6-yl)-2,3-difluorophenoxy]-5,5-diethylnonoxy]-2,3-difluorophenyl]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene;1-[4-[9-[4-[3,4-dimethyl-2-(trifluoromethyl)phenyl]phenoxy]-5-ethylnonoxy]phenyl]-4-ethoxy-2,3-bis(trifluoromethyl)benzene is C=CCC/C=C(\CCCCOc1ccc(-c2ccc(C)c(F)c2F)cc1)CCCCOc1ccc(-c2cc(F)c(N=C=S)c(F)c2)c(F)c1.CCCC1CCc2cc(-c3ccc(OCCCCC(CC)(CC)CCCCOc4ccc(-c5cc6c(c(F)c5F)OC(CCC)CC6)c(F)c4F)c(F)c3F)c(F)c(F)c2O1.CCOc1ccc(-c2ccc(OCCCCC(CC)CCCCOc3ccc(-c4ccc(C)c(C)c4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1C(F)(F)F.CCOc1ccc(C2CCC(CCCCCC(CCCCCC3CCC(c4ccc(C)c(F)c4F)OC3)=C(F)F)CO2)c(F)c1F.Cc1ccc(-c2ccc(OCCCCC(CCCCOc3ccc(-c4ccc(C)cc4)c(F)c3F)C(F)(F)F)c(F)c2F)cc1.

What is the InChIKey of 1-[4-[(5E)-5-[4-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-fluorophenoxy]butyl]deca-5,9-dienoxy]phenyl]-2,3-difluoro-4-methylbenzene;5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane;1-[9-[2,3-difluoro-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)nonoxy]-2,3-difluoro-4-(4-methylphenyl)benzene;6-[4-[9-[4-(7,8-difluoro-2-propyl-3,4-dihydro-2H-chromen-6-yl)-2,3-difluorophenoxy]-5,5-diethylnonoxy]-2,3-difluorophenyl]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene;1-[4-[9-[4-[3,4-dimethyl-2-(trifluoromethyl)phenyl]phenoxy]-5-ethylnonoxy]phenyl]-4-ethoxy-2,3-bis(trifluoromethyl)benzene?

The InChIKey is UWMRHWIZJATWMI-LRCSQYCZSA-N. The full InChI is InChI=1S/C49H56F8O4.C42H45F9O3.C40H38F5NO2S.C37H48F6O3.C36H35F7O2/c1-5-13-31-17-15-29-27-35(41(52)45(56)47(29)60-31)33-19-21-37(43(54)39(33)50)58-25-11-9-23-49(7-3,8-4)24-10-12-26-59-38-22-20-34(40(51)44(38)55)36-28-30-16-18-32(14-6-2)61-48(30)46(57)42(36)53;1-5-29(11-7-9-25-53-32-18-14-30(15-19-32)34-22-13-27(3)28(4)37(34)40(43,44)45)12-8-10-26-54-33-20-16-31(17-21-33)35-23-24-36(52-6-2)39(42(49,50)51)38(35)41(46,47)48;1-3-4-5-10-28(11-6-8-21-47-31-16-14-29(15-17-31)34-19-13-27(2)38(44)39(34)45)12-7-9-22-48-32-18-20-33(35(41)25-32)30-23-36(42)40(46-26-49)37(43)24-30;1-3-44-32-21-18-29(35(40)36(32)41)31-20-16-26(23-46-31)11-7-5-9-13-27(37(42)43)12-8-4-6-10-25-15-19-30(45-22-25)28-17-14-24(2)33(38)34(28)39;1-23-9-13-25(14-10-23)28-17-19-30(34(39)32(28)37)44-21-5-3-7-27(36(41,42)43)8-4-6-22-45-31-20-18-29(33(38)35(31)40)26-15-11-24(2)12-16-26/h19-22,27-28,31-32H,5-18,23-26H2,1-4H3;13-24,29H,5-12,25-26H2,1-4H3;3,10,13-20,23-25H,1,4-9,11-12,21-22H2,2H3;14,17-18,21,25-26,30-31H,3-13,15-16,19-20,22-23H2,1-2H3;9-20,27H,3-8,21-22H2,1-2H3/b;;28-10+;;.

What are the key properties of 1-[4-[(5E)-5-[4-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-fluorophenoxy]butyl]deca-5,9-dienoxy]phenyl]-2,3-difluoro-4-methylbenzene;5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane;1-[9-[2,3-difluoro-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)nonoxy]-2,3-difluoro-4-(4-methylphenyl)benzene;6-[4-[9-[4-(7,8-difluoro-2-propyl-3,4-dihydro-2H-chromen-6-yl)-2,3-difluorophenoxy]-5,5-diethylnonoxy]-2,3-difluorophenyl]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene;1-[4-[9-[4-[3,4-dimethyl-2-(trifluoromethyl)phenyl]phenoxy]-5-ethylnonoxy]phenyl]-4-ethoxy-2,3-bis(trifluoromethyl)benzene?

1-[4-[(5E)-5-[4-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-fluorophenoxy]butyl]deca-5,9-dienoxy]phenyl]-2,3-difluoro-4-methylbenzene;5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane;1-[9-[2,3-difluoro-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)nonoxy]-2,3-difluoro-4-(4-methylphenyl)benzene;6-[4-[9-[4-(7,8-difluoro-2-propyl-3,4-dihydro-2H-chromen-6-yl)-2,3-difluorophenoxy]-5,5-diethylnonoxy]-2,3-difluorophenyl]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene;1-[4-[9-[4-[3,4-dimethyl-2-(trifluoromethyl)phenyl]phenoxy]-5-ethylnonoxy]phenyl]-4-ethoxy-2,3-bis(trifluoromethyl)benzene has a molecular weight of 3609.01 g/mol, XLogP of 63.90, 85 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5E)-5-[4-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-fluorophenoxy]butyl]deca-5,9-dienoxy]phenyl]-2,3-difluoro-4-methylbenzene;5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane;1-[9-[2,3-difluoro-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)nonoxy]-2,3-difluoro-4-(4-methylphenyl)benzene;6-[4-[9-[4-(7,8-difluoro-2-propyl-3,4-dihydro-2H-chromen-6-yl)-2,3-difluorophenoxy]-5,5-diethylnonoxy]-2,3-difluorophenyl]-7,8-difluoro-2-propyl-3,4-dihydro-2H-chromene;1-[4-[9-[4-[3,4-dimethyl-2-(trifluoromethyl)phenyl]phenoxy]-5-ethylnonoxy]phenyl]-4-ethoxy-2,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 161213110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).