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

C105H130N4O24S4 — CID 158087060

About 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

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 (PubChem CID 158087060) has the molecular formula C105H130N4O24S4 and a molecular weight of 1960.47 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158087060
• Molecular Formula: C105H130N4O24S4
• Molecular Weight: 1960.47 g/mol
• Exact Mass: 1958.80
• IUPAC Name: 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
• SMILES: [C-]#[N+]/C(C#N)=C1\Sc2c(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)cc(C)c(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)c2S1.[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)c2S1
• InChI: InChI=1S/C53H66N2O12S2.C52H64N2O12S2/c1-5-44(56)62-27-7-9-29-64-49(58)38-19-11-34(12-20-38)36-15-23-40(24-16-36)51(60)66-43-31-33(3)46(48-47(43)68-53(69-48)42(32-54)55-4)67-52(61)41-25-17-37(18-26-41)35-13-21-39(22-14-35)50(59)65-30-10-8-28-63-45(57)6-2;1-4-44(55)61-28-6-8-30-63-48(57)37-18-10-33(11-19-37)35-14-22-39(23-15-35)50(59)65-42-26-27-43(47-46(42)67-52(68-47)41(32-53)54-3)66-51(60)40-24-16-36(17-25-40)34-12-20-38(21-13-34)49(58)64-31-9-7-29-62-45(56)5-2/h5-6,31,34-41H,1-2,7-30H2,3H3;4-5,26-27,33-40H,1-2,6-25,28-31H2/b53-42+
• InChIKey: FNQHFFJOFOUMHN-JRQDTVLOSA-N
• XLogP: 21.58
• TPSA: 371.90 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 40
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.47
LogP ≤ 5	21.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]/C(C#N)=C1\Sc2c(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)cc(C)c(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)c2S1.[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)c2S1.

What is the InChIKey of 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?

The InChIKey is FNQHFFJOFOUMHN-JRQDTVLOSA-N. The full InChI is InChI=1S/C53H66N2O12S2.C52H64N2O12S2/c1-5-44(56)62-27-7-9-29-64-49(58)38-19-11-34(12-20-38)36-15-23-40(24-16-36)51(60)66-43-31-33(3)46(48-47(43)68-53(69-48)42(32-54)55-4)67-52(61)41-25-17-37(18-26-41)35-13-21-39(22-14-35)50(59)65-30-10-8-28-63-45(57)6-2;1-4-44(55)61-28-6-8-30-63-48(57)37-18-10-33(11-19-37)35-14-22-39(23-15-35)50(59)65-42-26-27-43(47-46(42)67-52(68-47)41(32-53)54-3)66-51(60)40-24-16-36(17-25-40)34-12-20-38(21-13-34)49(58)64-31-9-7-29-62-45(56)5-2/h5-6,31,34-41H,1-2,7-30H2,3H3;4-5,26-27,33-40H,1-2,6-25,28-31H2/b53-42+;.

What are the key properties of 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?

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 has a molecular weight of 1960.47 g/mol, XLogP of 21.58, 40 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158087060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).