4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C66H72N2O14 — CID 118410261

About 4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 118410261) has the molecular formula C66H72N2O14 and a molecular weight of 1117.30 g/mol. Its IUPAC name is 4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 118410261
• Molecular Formula: C66H72N2O14
• Molecular Weight: 1117.30 g/mol
• Exact Mass: 1116.50
• IUPAC Name: 4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 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)c(/C=N/NC4c5ccccc5-c5ccccc54)c3)CC2)cc1
• InChI: InChI=1S/C66H72N2O14/c1-3-60(69)77-41-15-7-5-13-39-75-50-29-33-52(34-30-50)79-63(71)45-21-23-47(24-22-45)65(73)81-54-37-38-59(49(43-54)44-67-68-62-57-19-11-9-17-55(57)56-18-10-12-20-58(56)62)82-66(74)48-27-25-46(26-28-48)64(72)80-53-35-31-51(32-36-53)76-40-14-6-8-16-42-78-61(70)4-2/h3-4,9-12,17-20,29-38,43-48,62,68H,1-2,5-8,13-16,21-28,39-42H2/b67-44+
• InChIKey: SCQGYNMAMNZPRU-FGOBFBHYSA-N
• XLogP: 12.35
• TPSA: 200.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.30
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 118410261) is 4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 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)c(/C=N/NC4c5ccccc5-c5ccccc54)c3)CC2)cc1.

What is the InChIKey of 4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is SCQGYNMAMNZPRU-FGOBFBHYSA-N. The full InChI is InChI=1S/C66H72N2O14/c1-3-60(69)77-41-15-7-5-13-39-75-50-29-33-52(34-30-50)79-63(71)45-21-23-47(24-22-45)65(73)81-54-37-38-59(49(43-54)44-67-68-62-57-19-11-9-17-55(57)56-18-10-12-20-58(56)62)82-66(74)48-27-25-46(26-28-48)64(72)80-53-35-31-51(32-36-53)76-40-14-6-8-16-42-78-61(70)4-2/h3-4,9-12,17-20,29-38,43-48,62,68H,1-2,5-8,13-16,21-28,39-42H2/b67-44+.

What are the key properties of 4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1117.30 g/mol, XLogP of 12.35, 29 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 118410261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).