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

C222H249N5O63S6 — CID 161259557

IUPAC4-[[(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
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCCOC(=O)CCC(=O)OCCc1ccccc1.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(-c5ccccc5)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#N)=C1\Sc2c(OC(=O)C3CCC(C(=O)Oc4ccc(CCOC(=O)CCC(=O)OCCOC(=O)C=C)cc4)CC3)cc(C)c(OC(=O)C3CCC(C(=O)O)CC3)c2S1
InChIInChI=1S/C53H49NO15S.C49H45NO14S.C47H43NO14S2.C44H44N2O14S2.C17H20O6.12CH4/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;1-3-41(51)59-28-57-35-18-22-37(23-19-35)61-46(53)31-10-14-33(15-11-31)48(55)63-39-26-27-40(44-43(39)50-45(65-44)30-8-6-5-7-9-30)64-49(56)34-16-12-32(13-17-34)47(54)62-38-24-20-36(21-25-38)58-29-60-42(52)4-2;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;1-4-34(47)56-21-22-57-36(49)18-17-35(48)55-20-19-26-5-15-31(16-6-26)58-41(52)28-11-13-29(14-12-28)42(53)59-33-23-25(2)37(39-38(33)61-44(62-39)32(24-45)46-3)60-43(54)30-9-7-27(8-10-30)40(50)51;1-2-15(18)22-12-13-23-17(20)9-8-16(19)21-11-10-14-6-4-3-5-7-14;;;;;;;;;;;;/h5-6,15-27,32-35H,1-2,7-14,28-29H2,3-4H3;3-9,18-27,31-34H,1-2,10-17,28-29H2;3-6,15-25,28-31H,1-2,7-14,26-27H2;4-6,15-16,23,27-30H,1,7-14,17-22H2,2H3,(H,50,51);2-7H,1,8-13H2;12*1H4/b;;;44-32+;;;;;;;;;;;;;
InChIKeyVCJIPORCTCYDCT-RQBAXSKYSA-N
MW4187.81 g/mol
LogP44.13
Rot. Bonds78

About 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

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 (PubChem CID 161259557) has the molecular formula C222H249N5O63S6 and a molecular weight of 4187.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID161259557
Molecular FormulaC222H249N5O63S6
Molecular Weight4187.81 g/mol
Exact Mass4184.48
IUPAC Name4-[[(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
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCCOC(=O)CCC(=O)OCCc1ccccc1.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(-c5ccccc5)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#N)=C1\Sc2c(OC(=O)C3CCC(C(=O)Oc4ccc(CCOC(=O)CCC(=O)OCCOC(=O)C=C)cc4)CC3)cc(C)c(OC(=O)C3CCC(C(=O)O)CC3)c2S1
InChIInChI=1S/C53H49NO15S.C49H45NO14S.C47H43NO14S2.C44H44N2O14S2.C17H20O6.12CH4/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;1-3-41(51)59-28-57-35-18-22-37(23-19-35)61-46(53)31-10-14-33(15-11-31)48(55)63-39-26-27-40(44-43(39)50-45(65-44)30-8-6-5-7-9-30)64-49(56)34-16-12-32(13-17-34)47(54)62-38-24-20-36(21-25-38)58-29-60-42(52)4-2;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;1-4-34(47)56-21-22-57-36(49)18-17-35(48)55-20-19-26-5-15-31(16-6-26)58-41(52)28-11-13-29(14-12-28)42(53)59-33-23-25(2)37(39-38(33)61-44(62-39)32(24-45)46-3)60-43(54)30-9-7-27(8-10-30)40(50)51;1-2-15(18)22-12-13-23-17(20)9-8-16(19)21-11-10-14-6-4-3-5-7-14;;;;;;;;;;;;/h5-6,15-27,32-35H,1-2,7-14,28-29H2,3-4H3;3-9,18-27,31-34H,1-2,10-17,28-29H2;3-6,15-25,28-31H,1-2,7-14,26-27H2;4-6,15-16,23,27-30H,1,7-14,17-22H2,2H3,(H,50,51);2-7H,1,8-13H2;12*1H4/b;;;44-32+;;;;;;;;;;;;;
InChIKeyVCJIPORCTCYDCT-RQBAXSKYSA-N
XLogP44.13
TPSA882.74 Ų
H-Bond Donors1
H-Bond Acceptors72
Rotatable Bonds78
Heavy Atoms296
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004187.81
LogP ≤ 544.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1072

Analyze 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 with MolForge

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Related Compounds

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
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
[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-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 162697524
4-O-[(2E)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-(4-oxo-7-prop-2-enoyloxyheptanoyl)oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 164819921
[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
4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 140710904
4-O-[2-(dicyanomethylidene)-5-methyl-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 121291087
4-O-[(2Z)-7-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) 1-O-[2-[4-(4-methylcyclohexanecarbonyl)oxyphenyl]ethyl] butanedioate
CID 165059239
4-O-[2-(dicyanomethylidene)-5-ethoxy-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 121291039
4-prop-2-enoyloxybutyl 4-[4-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate
CID 158087060
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCCOC(=O)CCC(=O)OCCc1ccccc1.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(-c5ccccc5)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#N)=C1\Sc2c(OC(=O)C3CCC(C(=O)Oc4ccc(CCOC(=O)CCC(=O)OCCOC(=O)C=C)cc4)CC3)cc(C)c(OC(=O)C3CCC(C(=O)O)CC3)c2S1.
What is the InChIKey of 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?
The InChIKey is VCJIPORCTCYDCT-RQBAXSKYSA-N. The full InChI is InChI=1S/C53H49NO15S.C49H45NO14S.C47H43NO14S2.C44H44N2O14S2.C17H20O6.12CH4/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;1-3-41(51)59-28-57-35-18-22-37(23-19-35)61-46(53)31-10-14-33(15-11-31)48(55)63-39-26-27-40(44-43(39)50-45(65-44)30-8-6-5-7-9-30)64-49(56)34-16-12-32(13-17-34)47(54)62-38-24-20-36(21-25-38)58-29-60-42(52)4-2;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;1-4-34(47)56-21-22-57-36(49)18-17-35(48)55-20-19-26-5-15-31(16-6-26)58-41(52)28-11-13-29(14-12-28)42(53)59-33-23-25(2)37(39-38(33)61-44(62-39)32(24-45)46-3)60-43(54)30-9-7-27(8-10-30)40(50)51;1-2-15(18)22-12-13-23-17(20)9-8-16(19)21-11-10-14-6-4-3-5-7-14;;;;;;;;;;;;/h5-6,15-27,32-35H,1-2,7-14,28-29H2,3-4H3;3-9,18-27,31-34H,1-2,10-17,28-29H2;3-6,15-25,28-31H,1-2,7-14,26-27H2;4-6,15-16,23,27-30H,1,7-14,17-22H2,2H3,(H,50,51);2-7H,1,8-13H2;12*1H4/b;;;44-32+;;;;;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 4187.81 g/mol, XLogP of 44.13, 78 rotatable bonds, 1 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161259557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).