(4-phenoxycarbonylcyclohexyl) 2-[(E)-[1,3-benzothiazol-2-yl-[6-(2-naphthalen-1-ylacetyl)oxyhexyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate

C69H73N3O13S — CID 170405925

About (4-phenoxycarbonylcyclohexyl) 2-[(E)-[1,3-benzothiazol-2-yl-[6-(2-naphthalen-1-ylacetyl)oxyhexyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate

(4-phenoxycarbonylcyclohexyl) 2-[(E)-[1,3-benzothiazol-2-yl-[6-(2-naphthalen-1-ylacetyl)oxyhexyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate (PubChem CID 170405925) has the molecular formula C69H73N3O13S and a molecular weight of 1184.42 g/mol. Its IUPAC name is (4-phenoxycarbonylcyclohexyl) 2-[(E)-[1,3-benzothiazol-2-yl-[6-(2-naphthalen-1-ylacetyl)oxyhexyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate.

Molecular Properties

• Compound Name: (4-phenoxycarbonylcyclohexyl) 2-[(E)-[1,3-benzothiazol-2-yl-[6-(2-naphthalen-1-ylacetyl)oxyhexyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate
• PubChem CID: 170405925
• Molecular Formula: C69H73N3O13S
• Molecular Weight: 1184.42 g/mol
• Exact Mass: 1183.49
• IUPAC Name: (4-phenoxycarbonylcyclohexyl) 2-[(E)-[1,3-benzothiazol-2-yl-[6-(2-naphthalen-1-ylacetyl)oxyhexyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)OC2CCC(C(=O)Oc3ccc(C(=O)OC4CCC(C(=O)Oc5ccccc5)CC4)c(/C=N/N(CCCCCCOC(=O)Cc4cccc5ccccc45)c4nc5ccccc5s4)c3)CC2)cc1
• InChI: InChI=1S/C69H73N3O13S/c1-2-63(73)80-43-17-6-5-15-42-79-54-33-27-49(28-34-54)66(76)83-56-35-29-51(30-36-56)67(77)85-58-39-40-60(68(78)84-57-37-31-50(32-38-57)65(75)82-55-22-8-7-9-23-55)53(45-58)47-70-72(69-71-61-25-12-13-26-62(61)86-69)41-14-3-4-16-44-81-64(74)46-52-21-18-20-48-19-10-11-24-59(48)52/h2,7-13,18-28,33-34,39-40,45,47,50-51,56-57H,1,3-6,14-17,29-32,35-38,41-44,46H2/b70-47+
• InChIKey: AILUJSHVOXFYKC-KWCMSNAQSA-N
• XLogP: 13.95
• TPSA: 195.52 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.42
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-phenoxycarbonylcyclohexyl) 2-[(E)-[1,3-benzothiazol-2-yl-[6-(2-naphthalen-1-ylacetyl)oxyhexyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate?

The IUPAC name of (4-phenoxycarbonylcyclohexyl) 2-[(E)-[1,3-benzothiazol-2-yl-[6-(2-naphthalen-1-ylacetyl)oxyhexyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate (CID 170405925) is (4-phenoxycarbonylcyclohexyl) 2-[(E)-[1,3-benzothiazol-2-yl-[6-(2-naphthalen-1-ylacetyl)oxyhexyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate.

What is the SMILES notation for (4-phenoxycarbonylcyclohexyl) 2-[(E)-[1,3-benzothiazol-2-yl-[6-(2-naphthalen-1-ylacetyl)oxyhexyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate?

The canonical SMILES for (4-phenoxycarbonylcyclohexyl) 2-[(E)-[1,3-benzothiazol-2-yl-[6-(2-naphthalen-1-ylacetyl)oxyhexyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)OC2CCC(C(=O)Oc3ccc(C(=O)OC4CCC(C(=O)Oc5ccccc5)CC4)c(/C=N/N(CCCCCCOC(=O)Cc4cccc5ccccc45)c4nc5ccccc5s4)c3)CC2)cc1.

What is the InChIKey of (4-phenoxycarbonylcyclohexyl) 2-[(E)-[1,3-benzothiazol-2-yl-[6-(2-naphthalen-1-ylacetyl)oxyhexyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate?

The InChIKey is AILUJSHVOXFYKC-KWCMSNAQSA-N. The full InChI is InChI=1S/C69H73N3O13S/c1-2-63(73)80-43-17-6-5-15-42-79-54-33-27-49(28-34-54)66(76)83-56-35-29-51(30-36-56)67(77)85-58-39-40-60(68(78)84-57-37-31-50(32-38-57)65(75)82-55-22-8-7-9-23-55)53(45-58)47-70-72(69-71-61-25-12-13-26-62(61)86-69)41-14-3-4-16-44-81-64(74)46-52-21-18-20-48-19-10-11-24-59(48)52/h2,7-13,18-28,33-34,39-40,45,47,50-51,56-57H,1,3-6,14-17,29-32,35-38,41-44,46H2/b70-47+.

What are the key properties of (4-phenoxycarbonylcyclohexyl) 2-[(E)-[1,3-benzothiazol-2-yl-[6-(2-naphthalen-1-ylacetyl)oxyhexyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate?

(4-phenoxycarbonylcyclohexyl) 2-[(E)-[1,3-benzothiazol-2-yl-[6-(2-naphthalen-1-ylacetyl)oxyhexyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate has a molecular weight of 1184.42 g/mol, XLogP of 13.95, 29 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4-phenoxycarbonylcyclohexyl) 2-[(E)-[1,3-benzothiazol-2-yl-[6-(2-naphthalen-1-ylacetyl)oxyhexyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxycyclohexanecarbonyl]oxybenzoate is sourced from PubChem (CID 170405925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).