[7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one

C169H200F2O27S6 — CID 157302529

IUPAC[7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one
SMILESC=C(C)C(=O)OCC(O)CC(O)COC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1.C=CC(=O)OCCCC(F)(F)CCCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1.C=COCC(O)COC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3)c(=O)sc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3)c(=O)sc2c1
InChIInChI=1S/C59H70F2O9S2.C58H70O11S2.C52H60O7S2/c1-6-9-11-17-41-21-27-48(52(35-41)65-4)50-37-43-23-25-46(39-54(43)71-57(50)63)68-31-13-19-45(67-33-15-29-59(60,61)30-16-34-70-56(62)8-3)20-14-32-69-47-26-24-44-38-51(58(64)72-55(44)40-47)49-28-22-42(18-12-10-7-2)36-53(49)66-5;1-7-9-11-15-39-19-25-48(52(29-39)64-5)50-31-41-21-23-46(34-54(41)70-57(50)62)66-27-13-17-45(68-36-43(59)33-44(60)37-69-56(61)38(3)4)18-14-28-67-47-24-22-42-32-51(58(63)71-55(42)35-47)49-26-20-40(16-12-10-8-2)30-53(49)65-6;1-4-7-9-13-37-17-21-39(22-18-37)47-31-41-25-27-45(33-49(41)60-51(47)54)57-29-11-15-44(59-36-43(53)35-56-6-3)16-12-30-58-46-28-26-42-32-48(52(55)61-50(42)34-46)40-23-19-38(20-24-40)14-10-8-5-2/h8,21-28,35-40,45H,3,6-7,9-20,29-34H2,1-2,4-5H3;19-26,29-32,34-35,43-45,59-60H,3,7-18,27-28,33,36-37H2,1-2,4-6H3;6,17-28,31-34,43-44,53H,3-5,7-16,29-30,35-36H2,1-2H3
InChIKeyBCBLKTAZLSDQTJ-UHFFFAOYSA-N
MW2893.83 g/mol
LogP39.83
Rot. Bonds88

About [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one

[7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one (PubChem CID 157302529) has the molecular formula C169H200F2O27S6 and a molecular weight of 2893.83 g/mol. Its IUPAC name is [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one.

Molecular Properties

Compound Name[7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one
PubChem CID157302529
Molecular FormulaC169H200F2O27S6
Molecular Weight2893.83 g/mol
Exact Mass2891.26
IUPAC Name[7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one
SMILESC=C(C)C(=O)OCC(O)CC(O)COC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1.C=CC(=O)OCCCC(F)(F)CCCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1.C=COCC(O)COC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3)c(=O)sc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3)c(=O)sc2c1
InChIInChI=1S/C59H70F2O9S2.C58H70O11S2.C52H60O7S2/c1-6-9-11-17-41-21-27-48(52(35-41)65-4)50-37-43-23-25-46(39-54(43)71-57(50)63)68-31-13-19-45(67-33-15-29-59(60,61)30-16-34-70-56(62)8-3)20-14-32-69-47-26-24-44-38-51(58(64)72-55(44)40-47)49-28-22-42(18-12-10-7-2)36-53(49)66-5;1-7-9-11-15-39-19-25-48(52(29-39)64-5)50-31-41-21-23-46(34-54(41)70-57(50)62)66-27-13-17-45(68-36-43(59)33-44(60)37-69-56(61)38(3)4)18-14-28-67-47-24-22-42-32-51(58(63)71-55(42)35-47)49-26-20-40(16-12-10-8-2)30-53(49)65-6;1-4-7-9-13-37-17-21-39(22-18-37)47-31-41-25-27-45(33-49(41)60-51(47)54)57-29-11-15-44(59-36-43(53)35-56-6-3)16-12-30-58-46-28-26-42-32-48(52(55)61-50(42)34-46)40-23-19-38(20-24-40)14-10-8-5-2/h8,21-28,35-40,45H,3,6-7,9-20,29-34H2,1-2,4-5H3;19-26,29-32,34-35,43-45,59-60H,3,7-18,27-28,33,36-37H2,1-2,4-6H3;6,17-28,31-34,43-44,53H,3-5,7-16,29-30,35-36H2,1-2H3
InChIKeyBCBLKTAZLSDQTJ-UHFFFAOYSA-N
XLogP39.83
TPSA344.93 Ų
H-Bond Donors3
H-Bond Acceptors33
Rotatable Bonds88
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002893.83
LogP ≤ 539.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one with MolForge

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Related Compounds

[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate
CID 161332132
[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)
CID 160663467
[3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] 2-methylprop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] prop-2-enoate;bis([3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] 2-methylprop-2-enoate);[3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] prop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]octyl] 2-methylprop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]octyl] prop-2-enoate
CID 161258371
11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate
CID 162487865
[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate
CID 154601517
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
CID 158720889
[3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 153454786
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate
CID 153306106
[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391037
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391058
[2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 155005032
12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
CID 169045612

Frequently Asked Questions

What is the IUPAC name of [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one?
The IUPAC name of [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one (CID 157302529) is [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one.
What is the SMILES notation for [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one?
The canonical SMILES for [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one is C=C(C)C(=O)OCC(O)CC(O)COC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1.C=CC(=O)OCCCC(F)(F)CCCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)sc2c1.C=COCC(O)COC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3)c(=O)sc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3)c(=O)sc2c1.
What is the InChIKey of [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one?
The InChIKey is BCBLKTAZLSDQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H70F2O9S2.C58H70O11S2.C52H60O7S2/c1-6-9-11-17-41-21-27-48(52(35-41)65-4)50-37-43-23-25-46(39-54(43)71-57(50)63)68-31-13-19-45(67-33-15-29-59(60,61)30-16-34-70-56(62)8-3)20-14-32-69-47-26-24-44-38-51(58(64)72-55(44)40-47)49-28-22-42(18-12-10-7-2)36-53(49)66-5;1-7-9-11-15-39-19-25-48(52(29-39)64-5)50-31-41-21-23-46(34-54(41)70-57(50)62)66-27-13-17-45(68-36-43(59)33-44(60)37-69-56(61)38(3)4)18-14-28-67-47-24-22-42-32-51(58(63)71-55(42)35-47)49-26-20-40(16-12-10-8-2)30-53(49)65-6;1-4-7-9-13-37-17-21-39(22-18-37)47-31-41-25-27-45(33-49(41)60-51(47)54)57-29-11-15-44(59-36-43(53)35-56-6-3)16-12-30-58-46-28-26-42-32-48(52(55)61-50(42)34-46)40-23-19-38(20-24-40)14-10-8-5-2/h8,21-28,35-40,45H,3,6-7,9-20,29-34H2,1-2,4-5H3;19-26,29-32,34-35,43-45,59-60H,3,7-18,27-28,33,36-37H2,1-2,4-6H3;6,17-28,31-34,43-44,53H,3-5,7-16,29-30,35-36H2,1-2H3.
What are the key properties of [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one?
[7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one has a molecular weight of 2893.83 g/mol, XLogP of 39.83, 88 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one is sourced from PubChem (CID 157302529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).