[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate

C56H71N3O12S — CID 130426231

About [4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate

[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 130426231) has the molecular formula C56H71N3O12S and a molecular weight of 1010.26 g/mol. Its IUPAC name is [4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
• PubChem CID: 130426231
• Molecular Formula: C56H71N3O12S
• Molecular Weight: 1010.26 g/mol
• Exact Mass: 1009.48
• IUPAC Name: [4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
• SMILES: CCCCCCN(/N=C/c1cc(OCC2CCC(C(=O)Oc3ccc(OCCOCCO)cc3)CC2)ccc1OCC1CCC(C(=O)Oc2ccc(OCCOCCO)cc2)CC1)c1nc2ccccc2s1
• InChI: InChI=1S/C56H71N3O12S/c1-2-3-4-7-28-59(56-58-51-8-5-6-9-53(51)72-56)57-38-45-37-50(68-39-41-10-14-43(15-11-41)54(62)70-48-22-18-46(19-23-48)66-35-33-64-31-29-60)26-27-52(45)69-40-42-12-16-44(17-13-42)55(63)71-49-24-20-47(21-25-49)67-36-34-65-32-30-61/h5-6,8-9,18-27,37-38,41-44,60-61H,2-4,7,10-17,28-36,39-40H2,1H3/b57-38+
• InChIKey: HAGAQSLNGPTYFU-BGGFAOLRSA-N
• XLogP: 10.07
• TPSA: 176.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.26
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	2
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?

The IUPAC name of [4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate (CID 130426231) is [4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for [4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate is CCCCCCN(/N=C/c1cc(OCC2CCC(C(=O)Oc3ccc(OCCOCCO)cc3)CC2)ccc1OCC1CCC(C(=O)Oc2ccc(OCCOCCO)cc2)CC1)c1nc2ccccc2s1.

What is the InChIKey of [4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?

The InChIKey is HAGAQSLNGPTYFU-BGGFAOLRSA-N. The full InChI is InChI=1S/C56H71N3O12S/c1-2-3-4-7-28-59(56-58-51-8-5-6-9-53(51)72-56)57-38-45-37-50(68-39-41-10-14-43(15-11-41)54(62)70-48-22-18-46(19-23-48)66-35-33-64-31-29-60)26-27-52(45)69-40-42-12-16-44(17-13-42)55(63)71-49-24-20-47(21-25-49)67-36-34-65-32-30-61/h5-6,8-9,18-27,37-38,41-44,60-61H,2-4,7,10-17,28-36,39-40H2,1H3/b57-38+.

What are the key properties of [4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?

[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 1010.26 g/mol, XLogP of 10.07, 30 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2-hydroxyethoxy)ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-(2-hydroxyethoxy)ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 130426231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).