[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate

C48H53N3O9S — CID 146553166

About [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate

[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate (PubChem CID 146553166) has the molecular formula C48H53N3O9S and a molecular weight of 848.03 g/mol. Its IUPAC name is [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate.

Molecular Properties

• Compound Name: [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate
• PubChem CID: 146553166
• Molecular Formula: C48H53N3O9S
• Molecular Weight: 848.03 g/mol
• Exact Mass: 847.35
• IUPAC Name: [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(OC(=O)c3ccc(OC(=O)C4CCCCC4)cc3/C=N/N(CC#CC)c3nc4ccccc4s3)CC2)cc1
• InChI: InChI=1S/C48H53N3O9S/c1-3-5-29-51(48-50-42-17-11-12-18-43(42)61-48)49-33-36-32-40(60-45(53)34-15-9-8-10-16-34)27-28-41(36)47(55)59-38-21-19-35(20-22-38)46(54)58-39-25-23-37(24-26-39)56-30-13-6-7-14-31-57-44(52)4-2/h4,11-12,17-18,23-28,32-35,38H,2,6-10,13-16,19-22,29-31H2,1H3/b49-33+
• InChIKey: LVQAUMKRSITYPH-WBTPITFISA-N
• XLogP: 9.64
• TPSA: 142.92 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.03
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate?

The IUPAC name of [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate (CID 146553166) is [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate.

What is the SMILES notation for [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate?

The canonical SMILES for [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(OC(=O)c3ccc(OC(=O)C4CCCCC4)cc3/C=N/N(CC#CC)c3nc4ccccc4s3)CC2)cc1.

What is the InChIKey of [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate?

The InChIKey is LVQAUMKRSITYPH-WBTPITFISA-N. The full InChI is InChI=1S/C48H53N3O9S/c1-3-5-29-51(48-50-42-17-11-12-18-43(42)61-48)49-33-36-32-40(60-45(53)34-15-9-8-10-16-34)27-28-41(36)47(55)59-38-21-19-35(20-22-38)46(54)58-39-25-23-37(24-26-39)56-30-13-6-7-14-31-57-44(52)4-2/h4,11-12,17-18,23-28,32-35,38H,2,6-10,13-16,19-22,29-31H2,1H3/b49-33+.

What are the key properties of [4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate?

[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate has a molecular weight of 848.03 g/mol, XLogP of 9.64, 19 rotatable bonds, 0 hydrogen bond donors, and 13 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(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate is sourced from PubChem (CID 146553166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).