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

C63H66N2O20S2 — CID 121291087

IUPAC4-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
SMILESC=CC(=O)OCC(C)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3cc(C)c(OC(=O)C4CCC(C(=O)Oc5ccc(CCOC(=O)CCC(=O)OC(C)COC(=O)C=C)cc5)CC4)c4c3SC(=C(C#N)C#N)S4)CC2)cc1
InChIInChI=1S/C63H66N2O20S2/c1-6-50(66)78-35-38(4)80-54(70)26-24-52(68)76-30-28-40-8-20-47(21-9-40)82-59(72)42-12-16-44(17-13-42)61(74)84-49-32-37(3)56(58-57(49)86-63(87-58)46(33-64)34-65)85-62(75)45-18-14-43(15-19-45)60(73)83-48-22-10-41(11-23-48)29-31-77-53(69)25-27-55(71)81-39(5)36-79-51(67)7-2/h6-11,20-23,32,38-39,42-45H,1-2,12-19,24-31,35-36H2,3-5H3
InChIKeyRNWBRIKLDABUAN-UHFFFAOYSA-N
MW1235.35 g/mol
LogP9.14
Rot. Bonds28

About 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

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 (PubChem CID 121291087) has the molecular formula C63H66N2O20S2 and a molecular weight of 1235.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID121291087
Molecular FormulaC63H66N2O20S2
Molecular Weight1235.35 g/mol
Exact Mass1234.37
IUPAC Name4-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
SMILESC=CC(=O)OCC(C)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3cc(C)c(OC(=O)C4CCC(C(=O)Oc5ccc(CCOC(=O)CCC(=O)OC(C)COC(=O)C=C)cc5)CC4)c4c3SC(=C(C#N)C#N)S4)CC2)cc1
InChIInChI=1S/C63H66N2O20S2/c1-6-50(66)78-35-38(4)80-54(70)26-24-52(68)76-30-28-40-8-20-47(21-9-40)82-59(72)42-12-16-44(17-13-42)61(74)84-49-32-37(3)56(58-57(49)86-63(87-58)46(33-64)34-65)85-62(75)45-18-14-43(15-19-45)60(73)83-48-22-10-41(11-23-48)29-31-77-53(69)25-27-55(71)81-39(5)36-79-51(67)7-2/h6-11,20-23,32,38-39,42-45H,1-2,12-19,24-31,35-36H2,3-5H3
InChIKeyRNWBRIKLDABUAN-UHFFFAOYSA-N
XLogP9.14
TPSA310.58 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.35
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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-[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 with MolForge

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Related Compounds

4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 121291065
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-[(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-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 140912147
1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] 4-O-[2,3,5-trimethyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912162
1-O-[2-[[2-(dicyanomethylidene)-4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethoxycarbonyloxy]-1,3-benzodithiol-7-yl]oxycarbonyloxy]ethyl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate
CID 154953629
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
1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-[2,3,5-trimethyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912174
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
1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate
CID 134236325
1-O-(4-methylphenyl) 4-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 162495804
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCC(C)OC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3cc(C)c(OC(=O)C4CCC(C(=O)Oc5ccc(CCOC(=O)CCC(=O)OC(C)COC(=O)C=C)cc5)CC4)c4c3SC(=C(C#N)C#N)S4)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is RNWBRIKLDABUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H66N2O20S2/c1-6-50(66)78-35-38(4)80-54(70)26-24-52(68)76-30-28-40-8-20-47(21-9-40)82-59(72)42-12-16-44(17-13-42)61(74)84-49-32-37(3)56(58-57(49)86-63(87-58)46(33-64)34-65)85-62(75)45-18-14-43(15-19-45)60(73)83-48-22-10-41(11-23-48)29-31-77-53(69)25-27-55(71)81-39(5)36-79-51(67)7-2/h6-11,20-23,32,38-39,42-45H,1-2,12-19,24-31,35-36H2,3-5H3.
What are the key properties of 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?
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 has a molecular weight of 1235.35 g/mol, XLogP of 9.14, 28 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121291087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).