[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate

C66H83N3O12S — CID 130417134

About [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 130417134) has the molecular formula C66H83N3O12S and a molecular weight of 1142.47 g/mol. Its IUPAC name is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
• PubChem CID: 130417134
• Molecular Formula: C66H83N3O12S
• Molecular Weight: 1142.47 g/mol
• Exact Mass: 1141.57
• IUPAC Name: [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COc3ccc(OCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N(c4nc5ccccc5s4)C(C)CCCC)c3)CC2)cc1
• InChI: InChI=1S/C66H83N3O12S/c1-5-8-19-48(4)69(66-68-59-20-13-14-21-61(59)82-66)67-45-53-44-58(78-46-49-22-26-51(27-23-49)64(72)80-56-34-30-54(31-35-56)74-40-15-9-11-17-42-76-62(70)6-2)38-39-60(53)79-47-50-24-28-52(29-25-50)65(73)81-57-36-32-55(33-37-57)75-41-16-10-12-18-43-77-63(71)7-3/h6-7,13-14,20-21,30-39,44-45,48-52H,2-3,5,8-12,15-19,22-29,40-43,46-47H2,1,4H3/b67-45+
• InChIKey: FDKQBCTXBTUVDS-HRZFXYIJSA-N
• XLogP: 14.63
• TPSA: 170.61 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.47
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	0
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': '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-[[3-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?

The IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate (CID 130417134) is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate.

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

The canonical SMILES for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COc3ccc(OCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N(c4nc5ccccc5s4)C(C)CCCC)c3)CC2)cc1.

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

The InChIKey is FDKQBCTXBTUVDS-HRZFXYIJSA-N. The full InChI is InChI=1S/C66H83N3O12S/c1-5-8-19-48(4)69(66-68-59-20-13-14-21-61(59)82-66)67-45-53-44-58(78-46-49-22-26-51(27-23-49)64(72)80-56-34-30-54(31-35-56)74-40-15-9-11-17-42-76-62(70)6-2)38-39-60(53)79-47-50-24-28-52(29-25-50)65(73)81-57-36-32-55(33-37-57)75-41-16-10-12-18-43-77-63(71)7-3/h6-7,13-14,20-21,30-39,44-45,48-52H,2-3,5,8-12,15-19,22-29,40-43,46-47H2,1,4H3/b67-45+.

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

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 1142.47 g/mol, XLogP of 14.63, 35 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 130417134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).