4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C64H70O15S — CID 145365764

About 4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 145365764) has the molecular formula C64H70O15S and a molecular weight of 1111.32 g/mol. Its IUPAC name is 4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 145365764
• Molecular Formula: C64H70O15S
• Molecular Weight: 1111.32 g/mol
• Exact Mass: 1110.44
• IUPAC Name: 4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4sc(-c5cc6c(C)cc(C)cc6o5)cc34)CC2)cc1
• InChI: InChI=1S/C64H70O15S/c1-5-58(65)73-35-13-9-7-11-33-71-47-23-27-49(28-24-47)75-61(67)43-15-19-45(20-16-43)63(69)78-53-31-32-54(60-52(53)40-57(80-60)56-39-51-42(4)37-41(3)38-55(51)77-56)79-64(70)46-21-17-44(18-22-46)62(68)76-50-29-25-48(26-30-50)72-34-12-8-10-14-36-74-59(66)6-2/h5-6,23-32,37-40,43-46H,1-2,7-22,33-36H2,3-4H3
• InChIKey: KBVGZQPAFFSVTH-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 189.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.32
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 145365764) is 4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4sc(-c5cc6c(C)cc(C)cc6o5)cc34)CC2)cc1.

What is the InChIKey of 4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is KBVGZQPAFFSVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H70O15S/c1-5-58(65)73-35-13-9-7-11-33-71-47-23-27-49(28-24-47)75-61(67)43-15-19-45(20-16-43)63(69)78-53-31-32-54(60-52(53)40-57(80-60)56-39-51-42(4)37-41(3)38-55(51)77-56)79-64(70)46-21-17-44(18-22-46)62(68)76-50-29-25-48(26-30-50)72-34-12-8-10-14-36-74-59(66)6-2/h5-6,23-32,37-40,43-46H,1-2,7-22,33-36H2,3-4H3.

What are the key properties of 4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1111.32 g/mol, XLogP of 13.90, 27 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1-benzothiophen-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 145365764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).