4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate

C50H44N2O15S2 — CID 138672931

About 4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate

4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 138672931) has the molecular formula C50H44N2O15S2 and a molecular weight of 977.03 g/mol. Its IUPAC name is 4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 138672931
• Molecular Formula: C50H44N2O15S2
• Molecular Weight: 977.03 g/mol
• Exact Mass: 976.22
• IUPAC Name: 4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCC(COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OC(=O)C=C)cc5)CC4)c4c3SC(=C(C#N)C#N)S4)CC2)cc1)OC(=O)C=C
• InChI: InChI=1S/C50H44N2O15S2/c1-4-41(53)61-28-38(63-43(55)6-3)27-60-34-15-17-36(18-16-34)64-46(56)29-7-11-31(12-8-29)48(58)66-39-23-24-40(45-44(39)68-50(69-45)33(25-51)26-52)67-49(59)32-13-9-30(10-14-32)47(57)65-37-21-19-35(20-22-37)62-42(54)5-2/h4-6,15-24,29-32,38H,1-3,7-14,27-28H2
• InChIKey: DPROUSYNJBPIKB-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 240.91 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.03
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_D(3)', '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'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate (CID 138672931) is 4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCC(COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OC(=O)C=C)cc5)CC4)c4c3SC(=C(C#N)C#N)S4)CC2)cc1)OC(=O)C=C.

What is the InChIKey of 4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is DPROUSYNJBPIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N2O15S2/c1-4-41(53)61-28-38(63-43(55)6-3)27-60-34-15-17-36(18-16-34)64-46(56)29-7-11-31(12-8-29)48(58)66-39-23-24-40(45-44(39)68-50(69-45)33(25-51)26-52)67-49(59)32-13-9-30(10-14-32)47(57)65-37-21-19-35(20-22-37)62-42(54)5-2/h4-6,15-24,29-32,38H,1-3,7-14,27-28H2.

What are the key properties of 4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 977.03 g/mol, XLogP of 8.08, 18 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 138672931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).