4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate

C236H294N4O69S7 — CID 160948648

IUPAC4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OCC)cc2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCOC(=O)C=C)cc5)CC4)c4sc(-c5cc6c(C)cc(C)cc6o5)nc34)CC2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCOC(=O)C=C)cc5)CC4)c4sc(-c5cccs5)nc34)CC2)cc1.[C-]#[N+]C(C(=O)OCCCC)=C1Sc2c(OC(=O)C3CCC(C(=O)OC4CCC(OCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(C(=O)OC4CCC(OCOC(=O)C=C)CC4)CC3)c2S1.[C-]#[N+]C(C(=O)OCCOC(=O)C=C)=C1Sc2c(OC(=O)C3CCC(C(=O)OC4CCC(OCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(C(=O)OC4CCC(OCOC(=O)C=C)CC4)CC3)c2S1
InChIInChI=1S/C53H49NO15S.C51H59NO18S2.C50H61NO16S2.C47H43NO14S2.C19H18O6.16CH4/c1-5-45(55)63-28-61-36-15-19-38(20-16-36)65-50(57)32-7-11-34(12-8-32)52(59)68-41-23-24-42(48-47(41)54-49(70-48)44-27-40-31(4)25-30(3)26-43(40)67-44)69-53(60)35-13-9-33(10-14-35)51(58)66-39-21-17-37(18-22-39)62-29-64-46(56)6-2;1-5-40(53)61-26-27-62-50(60)43(52-4)51-71-44-38(69-48(58)32-12-8-30(9-13-32)46(56)67-36-20-16-34(17-21-36)63-28-65-41(54)6-2)24-25-39(45(44)72-51)70-49(59)33-14-10-31(11-15-33)47(57)68-37-22-18-35(19-23-37)64-29-66-42(55)7-3;1-5-8-27-59-49(58)42(51-4)50-68-43-38(66-47(56)32-13-9-30(10-14-32)45(54)64-36-21-17-34(18-22-36)60-28-62-40(52)6-2)25-26-39(44(43)69-50)67-48(57)33-15-11-31(12-16-33)46(55)65-37-23-19-35(20-24-37)61-29-63-41(53)7-3;1-3-39(49)57-26-55-32-15-19-34(20-16-32)59-44(51)28-7-11-30(12-8-28)46(53)61-36-23-24-37(42-41(36)48-43(64-42)38-6-5-25-63-38)62-47(54)31-13-9-29(10-14-31)45(52)60-35-21-17-33(18-22-35)56-27-58-40(50)4-2;1-3-18(20)24-13-23-16-7-5-14(6-8-16)19(21)25-17-11-9-15(10-12-17)22-4-2;;;;;;;;;;;;;;;;/h5-6,15-27,32-35H,1-2,7-14,28-29H2,3-4H3;5-7,24-25,30-37H,1-3,8-23,26-29H2;6-7,25-26,30-37H,2-3,5,8-24,27-29H2,1H3;3-6,15-25,28-31H,1-2,7-14,26-27H2;3,5-12H,1,4,13H2,2H3;16*1H4
InChIKeySVLOTGZCKDIFGL-UHFFFAOYSA-N
MW4515.38 g/mol
LogP49.07
Rot. Bonds83

About 4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 160948648) has the molecular formula C236H294N4O69S7 and a molecular weight of 4515.38 g/mol. Its IUPAC name is 4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID160948648
Molecular FormulaC236H294N4O69S7
Molecular Weight4515.38 g/mol
Exact Mass4511.77
IUPAC Name4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OCC)cc2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCOC(=O)C=C)cc5)CC4)c4sc(-c5cc6c(C)cc(C)cc6o5)nc34)CC2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCOC(=O)C=C)cc5)CC4)c4sc(-c5cccs5)nc34)CC2)cc1.[C-]#[N+]C(C(=O)OCCCC)=C1Sc2c(OC(=O)C3CCC(C(=O)OC4CCC(OCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(C(=O)OC4CCC(OCOC(=O)C=C)CC4)CC3)c2S1.[C-]#[N+]C(C(=O)OCCOC(=O)C=C)=C1Sc2c(OC(=O)C3CCC(C(=O)OC4CCC(OCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(C(=O)OC4CCC(OCOC(=O)C=C)CC4)CC3)c2S1
InChIInChI=1S/C53H49NO15S.C51H59NO18S2.C50H61NO16S2.C47H43NO14S2.C19H18O6.16CH4/c1-5-45(55)63-28-61-36-15-19-38(20-16-36)65-50(57)32-7-11-34(12-8-32)52(59)68-41-23-24-42(48-47(41)54-49(70-48)44-27-40-31(4)25-30(3)26-43(40)67-44)69-53(60)35-13-9-33(10-14-35)51(58)66-39-21-17-37(18-22-39)62-29-64-46(56)6-2;1-5-40(53)61-26-27-62-50(60)43(52-4)51-71-44-38(69-48(58)32-12-8-30(9-13-32)46(56)67-36-20-16-34(17-21-36)63-28-65-41(54)6-2)24-25-39(45(44)72-51)70-49(59)33-14-10-31(11-15-33)47(57)68-37-22-18-35(19-23-37)64-29-66-42(55)7-3;1-5-8-27-59-49(58)42(51-4)50-68-43-38(66-47(56)32-13-9-30(10-14-32)45(54)64-36-21-17-34(18-22-36)60-28-62-40(52)6-2)25-26-39(44(43)69-50)67-48(57)33-15-11-31(12-16-33)46(55)65-37-23-19-35(20-24-37)61-29-63-41(53)7-3;1-3-39(49)57-26-55-32-15-19-34(20-16-32)59-44(51)28-7-11-30(12-8-28)46(53)61-36-23-24-37(42-41(36)48-43(64-42)38-6-5-25-63-38)62-47(54)31-13-9-29(10-14-31)45(52)60-35-21-17-33(18-22-35)56-27-58-40(50)4-2;1-3-18(20)24-13-23-16-7-5-14(6-8-16)19(21)25-17-11-9-15(10-12-17)22-4-2;;;;;;;;;;;;;;;;/h5-6,15-27,32-35H,1-2,7-14,28-29H2,3-4H3;5-7,24-25,30-37H,1-3,8-23,26-29H2;6-7,25-26,30-37H,2-3,5,8-24,27-29H2,1H3;3-6,15-25,28-31H,1-2,7-14,26-27H2;3,5-12H,1,4,13H2,2H3;16*1H4
InChIKeySVLOTGZCKDIFGL-UHFFFAOYSA-N
XLogP49.07
TPSA902.64 Ų
H-Bond Donors
H-Bond Acceptors78
Rotatable Bonds83
Heavy Atoms316
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004515.38
LogP ≤ 549.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1078

Analyze 4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

4-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexane-1-carboxylic acid;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane;1-O-(2-phenylethyl) 4-O-(2-prop-2-enoyloxyethyl) butanedioate;4-O-[2-phenyl-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 161259557
4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-(4-hydroxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 134463769
[4-[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenoxy]carbonylcyclohexyl] 2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]benzoyl]oxycyclohexanecarbonyl]oxy-1,3-benzothiazole-4-carboxylate
CID 146227726
[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
CID 153446272
4-O-[4-[[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 140762035
4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 145365764
4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 139481998
[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(prop-2-enoyloxymethoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]methyl 3-prop-2-enoyloxypropanoate;6-[4-[[4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexyl]-hydroperoxymethyl]phenoxy]hexyl 3-prop-2-enoyloxypropanoate;formaldehyde;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[hydroperoxy-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexyl]methyl]-1,3-benzothiazol-4-yl]oxy]cyclohexane-1-carboxylate
CID 159455247
1-O-[4-(6-butanoyloxyhexoxy)phenyl] 4-O-[7-[4-[4-(2-oxopentoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] cyclohexane-1,4-dicarboxylate
CID 131973831
[(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate
CID 140840778
[4-[[4-[4-[2-[4-(5-ethenoxy-5-oxopentoxy)cyclohexyl]-2-oxoacetyl]oxycyclohexanecarbonyl]oxy-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate
CID 76621454
[7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
CID 158215339

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 160948648) is 4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OCC)cc2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCOC(=O)C=C)cc5)CC4)c4sc(-c5cc6c(C)cc(C)cc6o5)nc34)CC2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCOC(=O)C=C)cc5)CC4)c4sc(-c5cccs5)nc34)CC2)cc1.[C-]#[N+]C(C(=O)OCCCC)=C1Sc2c(OC(=O)C3CCC(C(=O)OC4CCC(OCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(C(=O)OC4CCC(OCOC(=O)C=C)CC4)CC3)c2S1.[C-]#[N+]C(C(=O)OCCOC(=O)C=C)=C1Sc2c(OC(=O)C3CCC(C(=O)OC4CCC(OCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(C(=O)OC4CCC(OCOC(=O)C=C)CC4)CC3)c2S1.
What is the InChIKey of 4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is SVLOTGZCKDIFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49NO15S.C51H59NO18S2.C50H61NO16S2.C47H43NO14S2.C19H18O6.16CH4/c1-5-45(55)63-28-61-36-15-19-38(20-16-36)65-50(57)32-7-11-34(12-8-32)52(59)68-41-23-24-42(48-47(41)54-49(70-48)44-27-40-31(4)25-30(3)26-43(40)67-44)69-53(60)35-13-9-33(10-14-35)51(58)66-39-21-17-37(18-22-39)62-29-64-46(56)6-2;1-5-40(53)61-26-27-62-50(60)43(52-4)51-71-44-38(69-48(58)32-12-8-30(9-13-32)46(56)67-36-20-16-34(17-21-36)63-28-65-41(54)6-2)24-25-39(45(44)72-51)70-49(59)33-14-10-31(11-15-33)47(57)68-37-22-18-35(19-23-37)64-29-66-42(55)7-3;1-5-8-27-59-49(58)42(51-4)50-68-43-38(66-47(56)32-13-9-30(10-14-32)45(54)64-36-21-17-34(18-22-36)60-28-62-40(52)6-2)25-26-39(44(43)69-50)67-48(57)33-15-11-31(12-16-33)46(55)65-37-23-19-35(20-24-37)61-29-63-41(53)7-3;1-3-39(49)57-26-55-32-15-19-34(20-16-32)59-44(51)28-7-11-30(12-8-28)46(53)61-36-23-24-37(42-41(36)48-43(64-42)38-6-5-25-63-38)62-47(54)31-13-9-29(10-14-31)45(52)60-35-21-17-33(18-22-35)56-27-58-40(50)4-2;1-3-18(20)24-13-23-16-7-5-14(6-8-16)19(21)25-17-11-9-15(10-12-17)22-4-2;;;;;;;;;;;;;;;;/h5-6,15-27,32-35H,1-2,7-14,28-29H2,3-4H3;5-7,24-25,30-37H,1-3,8-23,26-29H2;6-7,25-26,30-37H,2-3,5,8-24,27-29H2,1H3;3-6,15-25,28-31H,1-2,7-14,26-27H2;3,5-12H,1,4,13H2,2H3;16*1H4.
What are the key properties of 4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate?
4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 4515.38 g/mol, XLogP of 49.07, 83 rotatable bonds, 0 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-butoxy-1-isocyano-2-oxoethylidene)-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;(4-ethoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(prop-2-enoyloxymethoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane;4-O-[7-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-2-thiophen-2-yl-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 160948648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).