[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

C69H77NO19S — CID 146227726

About [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

[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 (PubChem CID 146227726) has the molecular formula C69H77NO19S and a molecular weight of 1256.43 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 146227726
• Molecular Formula: C69H77NO19S
• Molecular Weight: 1256.43 g/mol
• Exact Mass: 1255.48
• IUPAC Name: [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
• SMILES: C=CC(=O)OCCC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(OC(=O)c3ccc(OC(=O)C4CCC(OC(=O)c5ccc(OCCCCCCOC(=O)CCOC(=O)C=C)cc5)CC4)c4sc(-c5cc6c(C)cc(C)cc6o5)nc34)CC2)cc1
• InChI: InChI=1S/C69H77NO19S/c1-5-59(71)83-39-33-61(73)81-37-13-9-7-11-35-79-49-21-15-46(16-22-49)66(75)85-51-23-19-48(20-24-51)68(77)89-56-32-31-54(63-64(56)90-65(70-63)58-43-55-45(4)41-44(3)42-57(55)88-58)69(78)87-52-25-17-47(18-26-52)67(76)86-53-29-27-50(28-30-53)80-36-12-8-10-14-38-82-62(74)34-40-84-60(72)6-2/h5-6,15-16,21-22,27-32,41-43,47-48,51-52H,1-2,7-14,17-20,23-26,33-40H2,3-4H3
• InChIKey: SWTXJRUEPMJQGP-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 254.89 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.43
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is C=CC(=O)OCCC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(OC(=O)c3ccc(OC(=O)C4CCC(OC(=O)c5ccc(OCCCCCCOC(=O)CCOC(=O)C=C)cc5)CC4)c4sc(-c5cc6c(C)cc(C)cc6o5)nc34)CC2)cc1.

What is the InChIKey of [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?

The InChIKey is SWTXJRUEPMJQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H77NO19S/c1-5-59(71)83-39-33-61(73)81-37-13-9-7-11-35-79-49-21-15-46(16-22-49)66(75)85-51-23-19-48(20-24-51)68(77)89-56-32-31-54(63-64(56)90-65(70-63)58-43-55-45(4)41-44(3)42-57(55)88-58)69(78)87-52-25-17-47(18-26-52)67(76)86-53-29-27-50(28-30-53)80-36-12-8-10-14-38-82-62(74)34-40-84-60(72)6-2/h5-6,15-16,21-22,27-32,41-43,47-48,51-52H,1-2,7-14,17-20,23-26,33-40H2,3-4H3.

What are the key properties of [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?

[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 has a molecular weight of 1256.43 g/mol, XLogP of 13.17, 33 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 146227726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).