4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate

C61H56O14 — CID 121480464

About 4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate

4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate (PubChem CID 121480464) has the molecular formula C61H56O14 and a molecular weight of 1013.10 g/mol. Its IUPAC name is 4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate
• PubChem CID: 121480464
• Molecular Formula: C61H56O14
• Molecular Weight: 1013.10 g/mol
• Exact Mass: 1012.37
• IUPAC Name: 4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate
• SMILES: C#Cc1ccc(C#Cc2ccc(C#CC3(OC(=O)c4ccc(OC(=O)C5CCC(C(=O)OCOC(=O)C=C)CC5)cc4)CCC(c4ccc(OC(=O)C5CCC(C(=O)OCOC(=O)C=C)CC5)cc4)CC3)cc2)cc1
• InChI: InChI=1S/C61H56O14/c1-4-41-7-9-42(10-8-41)11-12-43-13-15-44(16-14-43)33-36-61(75-60(68)51-27-31-53(32-28-51)74-59(67)50-23-19-48(20-24-50)57(65)72-40-70-55(63)6-3)37-34-46(35-38-61)45-25-29-52(30-26-45)73-58(66)49-21-17-47(18-22-49)56(64)71-39-69-54(62)5-2/h1,5-10,13-16,25-32,46-50H,2-3,17-24,34-35,37-40H2
• InChIKey: UXAQQIHTMZZIBO-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 184.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.10
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate (CID 121480464) is 4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate is C#Cc1ccc(C#Cc2ccc(C#CC3(OC(=O)c4ccc(OC(=O)C5CCC(C(=O)OCOC(=O)C=C)CC5)cc4)CCC(c4ccc(OC(=O)C5CCC(C(=O)OCOC(=O)C=C)CC5)cc4)CC3)cc2)cc1.

What is the InChIKey of 4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate?

The InChIKey is UXAQQIHTMZZIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H56O14/c1-4-41-7-9-42(10-8-41)11-12-43-13-15-44(16-14-43)33-36-61(75-60(68)51-27-31-53(32-28-51)74-59(67)50-23-19-48(20-24-50)57(65)72-40-70-55(63)6-3)37-34-46(35-38-61)45-25-29-52(30-26-45)73-58(66)49-21-17-47(18-22-49)56(64)71-39-69-54(62)5-2/h1,5-10,13-16,25-32,46-50H,2-3,17-24,34-35,37-40H2.

What are the key properties of 4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate?

4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 1013.10 g/mol, XLogP of 9.26, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 121480464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).