4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C184H209IO30 — CID 157233960

About 4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 157233960) has the molecular formula C184H209IO30 and a molecular weight of 3027.57 g/mol. Its IUPAC name is 4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: 4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 157233960
• Molecular Formula: C184H209IO30
• Molecular Weight: 3027.57 g/mol
• Exact Mass: 3025.39
• IUPAC Name: 4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C#Cc1ccc(C#Cc2ccc(C#CC3(OC(=O)c4ccc(OC(=O)C5CCC(C(=O)OCCCCCOC(=O)C=C)CC5)cc4)CCC(C4CCC(CCCC)CC4)CC3)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(COc3ccc(OCCCCCC)cc3)cc2C#Cc2ccc(C#Cc3ccc(C#CC4(OC(=O)c5ccc(OC(=O)C6CCC(C(=O)OCCCCCOC(=O)C=C)CC6)cc5)CCC(C5CCC(CCCC)CC5)CC4)cc3)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(COc3ccc(OCCCCCC)cc3)cc2I)cc1
• InChI: InChI=1S/C92H104O15.C57H64O8.C35H41IO7/c1-5-9-11-15-61-100-82-50-52-83(53-51-82)104-67-73-34-54-85(106-90(97)78-42-46-81(47-43-78)99-62-16-12-13-17-63-101-86(93)7-3)80(66-73)37-33-71-25-23-69(24-26-71)21-22-70-27-29-72(30-28-70)55-58-92(59-56-75(57-60-92)74-35-31-68(32-36-74)20-10-6-2)107-91(98)79-44-48-84(49-45-79)105-89(96)77-40-38-76(39-41-77)88(95)103-65-19-14-18-64-102-87(94)8-4;1-4-7-11-43-22-24-47(25-23-43)48-35-38-57(39-36-48,37-34-46-20-18-45(19-21-46)17-16-44-14-12-42(5-2)13-15-44)65-56(61)51-30-32-52(33-31-51)64-55(60)50-28-26-49(27-29-50)54(59)63-41-10-8-9-40-62-53(58)6-3;1-3-5-6-9-22-40-30-17-19-31(20-18-30)42-26-27-12-21-33(32(36)25-27)43-35(38)28-13-15-29(16-14-28)39-23-10-7-8-11-24-41-34(37)4-2/h7-8,23-30,34,42-54,66,68,74-77H,3-6,9-20,31-32,35-36,38-41,56-57,59-65,67H2,1-2H3;2,6,12-15,18-21,30-33,43,47-50H,3-4,7-11,22-29,35-36,38-41H2,1H3;4,12-21,25H,2-3,5-11,22-24,26H2,1H3
• InChIKey: AUKPRSGKXLWNAY-UHFFFAOYSA-N
• XLogP: 39.27
• TPSA: 370.98 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 72
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3027.57
LogP ≤ 5	39.27
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': 'iodine', '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-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of 4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 157233960) is 4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for 4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for 4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C#Cc1ccc(C#Cc2ccc(C#CC3(OC(=O)c4ccc(OC(=O)C5CCC(C(=O)OCCCCCOC(=O)C=C)CC5)cc4)CCC(C4CCC(CCCC)CC4)CC3)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(COc3ccc(OCCCCCC)cc3)cc2C#Cc2ccc(C#Cc3ccc(C#CC4(OC(=O)c5ccc(OC(=O)C6CCC(C(=O)OCCCCCOC(=O)C=C)CC6)cc5)CCC(C5CCC(CCCC)CC5)CC4)cc3)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(COc3ccc(OCCCCCC)cc3)cc2I)cc1.

What is the InChIKey of 4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is AUKPRSGKXLWNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H104O15.C57H64O8.C35H41IO7/c1-5-9-11-15-61-100-82-50-52-83(53-51-82)104-67-73-34-54-85(106-90(97)78-42-46-81(47-43-78)99-62-16-12-13-17-63-101-86(93)7-3)80(66-73)37-33-71-25-23-69(24-26-71)21-22-70-27-29-72(30-28-70)55-58-92(59-56-75(57-60-92)74-35-31-68(32-36-74)20-10-6-2)107-91(98)79-44-48-84(49-45-79)105-89(96)77-40-38-76(39-41-77)88(95)103-65-19-14-18-64-102-87(94)8-4;1-4-7-11-43-22-24-47(25-23-43)48-35-38-57(39-36-48,37-34-46-20-18-45(19-21-46)17-16-44-14-12-42(5-2)13-15-44)65-56(61)51-30-32-52(33-31-51)64-55(60)50-28-26-49(27-29-50)54(59)63-41-10-8-9-40-62-53(58)6-3;1-3-5-6-9-22-40-30-17-19-31(20-18-30)42-26-27-12-21-33(32(36)25-27)43-35(38)28-13-15-29(16-14-28)39-23-10-7-8-11-24-41-34(37)4-2/h7-8,23-30,34,42-54,66,68,74-77H,3-6,9-20,31-32,35-36,38-41,56-57,59-65,67H2,1-2H3;2,6,12-15,18-21,30-33,43,47-50H,3-4,7-11,22-29,35-36,38-41H2,1H3;4,12-21,25H,2-3,5-11,22-24,26H2,1H3.

What are the key properties of 4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 3027.57 g/mol, XLogP of 39.27, 72 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 157233960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).