[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate

C66H70F9N3O14S — CID 138646770

About [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate

[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate (PubChem CID 138646770) has the molecular formula C66H70F9N3O14S and a molecular weight of 1332.34 g/mol. Its IUPAC name is [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate.

Molecular Properties

• Compound Name: [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate
• PubChem CID: 138646770
• Molecular Formula: C66H70F9N3O14S
• Molecular Weight: 1332.34 g/mol
• Exact Mass: 1331.44
• IUPAC Name: [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(OC(=O)c3ccc(OC(=O)C4CCC(OC(=O)c5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)cc3/C=N/N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3nc4ccccc4s3)CC2)cc1
• InChI: InChI=1S/C66H70F9N3O14S/c1-3-56(79)87-39-13-7-5-11-37-85-47-23-17-43(18-24-47)58(81)89-49-25-19-45(20-26-49)60(83)92-52-33-34-53(46(41-52)42-76-78(62-77-54-15-9-10-16-55(54)93-62)36-35-63(67,68)64(69,70)65(71,72)66(73,74)75)61(84)91-50-27-21-44(22-28-50)59(82)90-51-31-29-48(30-32-51)86-38-12-6-8-14-40-88-57(80)4-2/h3-4,9-10,15-18,23-24,29-34,41-42,44-45,49-50H,1-2,5-8,11-14,19-22,25-28,35-40H2/b76-42+
• InChIKey: MXJYFBPMZPKJGB-SOROUGMDSA-N
• XLogP: 14.97
• TPSA: 204.75 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.34
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate?

The IUPAC name of [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate (CID 138646770) is [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate.

What is the SMILES notation for [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate?

The canonical SMILES for [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(OC(=O)c3ccc(OC(=O)C4CCC(OC(=O)c5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)cc3/C=N/N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3nc4ccccc4s3)CC2)cc1.

What is the InChIKey of [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate?

The InChIKey is MXJYFBPMZPKJGB-SOROUGMDSA-N. The full InChI is InChI=1S/C66H70F9N3O14S/c1-3-56(79)87-39-13-7-5-11-37-85-47-23-17-43(18-24-47)58(81)89-49-25-19-45(20-26-49)60(83)92-52-33-34-53(46(41-52)42-76-78(62-77-54-15-9-10-16-55(54)93-62)36-35-63(67,68)64(69,70)65(71,72)66(73,74)75)61(84)91-50-27-21-44(22-28-50)59(82)90-51-31-29-48(30-32-51)86-38-12-6-8-14-40-88-57(80)4-2/h3-4,9-10,15-18,23-24,29-34,41-42,44-45,49-50H,1-2,5-8,11-14,19-22,25-28,35-40H2/b76-42+.

What are the key properties of [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate?

[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate has a molecular weight of 1332.34 g/mol, XLogP of 14.97, 34 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate is sourced from PubChem (CID 138646770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).