[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate

C52H71N3O6S — CID 129146230

About [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 129146230) has the molecular formula C52H71N3O6S and a molecular weight of 866.22 g/mol. Its IUPAC name is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate
• PubChem CID: 129146230
• Molecular Formula: C52H71N3O6S
• Molecular Weight: 866.22 g/mol
• Exact Mass: 865.51
• IUPAC Name: [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COc3ccc(C4CCC(CCC)CC4)cc3/C=N/N(CCCCCC)C3Nc4ccccc4S3)CC2)cc1
• InChI: InChI=1S/C52H71N3O6S/c1-4-7-8-13-33-55(52-54-47-17-11-12-18-49(47)62-52)53-37-44-36-43(41-23-19-39(16-5-2)20-24-41)27-32-48(44)60-38-40-21-25-42(26-22-40)51(57)61-46-30-28-45(29-31-46)58-34-14-9-10-15-35-59-50(56)6-3/h6,11-12,17-18,27-32,36-37,39-42,52,54H,3-5,7-10,13-16,19-26,33-35,38H2,1-2H3/b53-37+
• InChIKey: BREYOYRRJAKRJZ-SYIWMCMASA-N
• XLogP: 12.94
• TPSA: 98.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.22
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate?

The IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate (CID 129146230) is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COc3ccc(C4CCC(CCC)CC4)cc3/C=N/N(CCCCCC)C3Nc4ccccc4S3)CC2)cc1.

What is the InChIKey of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate?

The InChIKey is BREYOYRRJAKRJZ-SYIWMCMASA-N. The full InChI is InChI=1S/C52H71N3O6S/c1-4-7-8-13-33-55(52-54-47-17-11-12-18-49(47)62-52)53-37-44-36-43(41-23-19-39(16-5-2)20-24-41)27-32-48(44)60-38-40-21-25-42(26-22-40)51(57)61-46-30-28-45(29-31-46)58-34-14-9-10-15-35-59-50(56)6-3/h6,11-12,17-18,27-32,36-37,39-42,52,54H,3-5,7-10,13-16,19-26,33-35,38H2,1-2H3/b53-37+.

What are the key properties of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate?

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 866.22 g/mol, XLogP of 12.94, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 129146230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).