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

C68H78N2O20S2 — CID 165059239

IUPAC4-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
SMILESC=CC(=O)OCC(C)(C)COC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C)CC2)cc1.[C-]#[N+]/C(C#N)=C1/Sc2c(OC(C)=O)ccc(OC(=O)C3CCC(C(=O)Oc4ccc(CCOC(=O)CCC(=O)OCC(C)(C)COC(=O)C=C)cc4)CC3)c2S1
InChIInChI=1S/C40H40N2O12S2.C28H38O8/c1-6-32(44)50-22-40(3,4)23-51-34(46)18-17-33(45)49-20-19-25-7-13-28(14-8-25)53-37(47)26-9-11-27(12-10-26)38(48)54-31-16-15-30(52-24(2)43)35-36(31)56-39(55-35)29(21-41)42-5;1-5-24(29)34-18-28(3,4)19-35-26(31)15-14-25(30)33-17-16-21-8-12-23(13-9-21)36-27(32)22-10-6-20(2)7-11-22/h6-8,13-16,26-27H,1,9-12,17-20,22-23H2,2-4H3;5,8-9,12-13,20,22H,1,6-7,10-11,14-19H2,2-4H3/b39-29-;
InChIKeyQXVPLUFSBYGGAH-QITHAKLPSA-N
MW1307.50 g/mol
LogP11.49
Rot. Bonds29

About 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

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 (PubChem CID 165059239) has the molecular formula C68H78N2O20S2 and a molecular weight of 1307.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID165059239
Molecular FormulaC68H78N2O20S2
Molecular Weight1307.50 g/mol
Exact Mass1306.46
IUPAC Name4-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
SMILESC=CC(=O)OCC(C)(C)COC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C)CC2)cc1.[C-]#[N+]/C(C#N)=C1/Sc2c(OC(C)=O)ccc(OC(=O)C3CCC(C(=O)Oc4ccc(CCOC(=O)CCC(=O)OCC(C)(C)COC(=O)C=C)cc4)CC3)c2S1
InChIInChI=1S/C40H40N2O12S2.C28H38O8/c1-6-32(44)50-22-40(3,4)23-51-34(46)18-17-33(45)49-20-19-25-7-13-28(14-8-25)53-37(47)26-9-11-27(12-10-26)38(48)54-31-16-15-30(52-24(2)43)35-36(31)56-39(55-35)29(21-41)42-5;1-5-24(29)34-18-28(3,4)19-35-26(31)15-14-25(30)33-17-16-21-8-12-23(13-9-21)36-27(32)22-10-6-20(2)7-11-22/h6-8,13-16,26-27H,1,9-12,17-20,22-23H2,2-4H3;5,8-9,12-13,20,22H,1,6-7,10-11,14-19H2,2-4H3/b39-29-;
InChIKeyQXVPLUFSBYGGAH-QITHAKLPSA-N
XLogP11.49
TPSA291.15 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.50
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-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-[1-cyano-2-(3-hydroxy-3-methylbutoxy)-2-oxoethylidene]-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 121291084
4-O-[(2E)-2-[cyano(isocyano)methylidene]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 155644107
4-O-[(2Z)-2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 155644126
4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 169077986
4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 146370193
4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 170151395
[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;4-O-[2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[(2E)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-5-methyl-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methylbenzoate
CID 172954988
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-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate
CID 154953633

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCC(C)(C)COC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C)CC2)cc1.[C-]#[N+]/C(C#N)=C1/Sc2c(OC(C)=O)ccc(OC(=O)C3CCC(C(=O)Oc4ccc(CCOC(=O)CCC(=O)OCC(C)(C)COC(=O)C=C)cc4)CC3)c2S1.
What is the InChIKey of 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?
The InChIKey is QXVPLUFSBYGGAH-QITHAKLPSA-N. The full InChI is InChI=1S/C40H40N2O12S2.C28H38O8/c1-6-32(44)50-22-40(3,4)23-51-34(46)18-17-33(45)49-20-19-25-7-13-28(14-8-25)53-37(47)26-9-11-27(12-10-26)38(48)54-31-16-15-30(52-24(2)43)35-36(31)56-39(55-35)29(21-41)42-5;1-5-24(29)34-18-28(3,4)19-35-26(31)15-14-25(30)33-17-16-21-8-12-23(13-9-21)36-27(32)22-10-6-20(2)7-11-22/h6-8,13-16,26-27H,1,9-12,17-20,22-23H2,2-4H3;5,8-9,12-13,20,22H,1,6-7,10-11,14-19H2,2-4H3/b39-29-;.
What are the key properties of 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?
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 has a molecular weight of 1307.50 g/mol, XLogP of 11.49, 29 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165059239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).