[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-2-[1,3-benzothiazol-2-yl(4-prop-2-enoyloxybutyl)amino]ethenyl]-4-[4-(4-prop-2-enoyloxybutyl)phenyl]phenoxy]methyl]cyclohexane-1-carboxylate

C58H66N2O10S — CID 140936762

About [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-2-[1,3-benzothiazol-2-yl(4-prop-2-enoyloxybutyl)amino]ethenyl]-4-[4-(4-prop-2-enoyloxybutyl)phenyl]phenoxy]methyl]cyclohexane-1-carboxylate

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-2-[1,3-benzothiazol-2-yl(4-prop-2-enoyloxybutyl)amino]ethenyl]-4-[4-(4-prop-2-enoyloxybutyl)phenyl]phenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 140936762) has the molecular formula C58H66N2O10S and a molecular weight of 983.24 g/mol. Its IUPAC name is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-2-[1,3-benzothiazol-2-yl(4-prop-2-enoyloxybutyl)amino]ethenyl]-4-[4-(4-prop-2-enoyloxybutyl)phenyl]phenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-2-[1,3-benzothiazol-2-yl(4-prop-2-enoyloxybutyl)amino]ethenyl]-4-[4-(4-prop-2-enoyloxybutyl)phenyl]phenoxy]methyl]cyclohexane-1-carboxylate
• PubChem CID: 140936762
• Molecular Formula: C58H66N2O10S
• Molecular Weight: 983.24 g/mol
• Exact Mass: 982.44
• IUPAC Name: [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-2-[1,3-benzothiazol-2-yl(4-prop-2-enoyloxybutyl)amino]ethenyl]-4-[4-(4-prop-2-enoyloxybutyl)phenyl]phenoxy]methyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COc3ccc(-c4ccc(CCCCOC(=O)C=C)cc4)c(/C=C/N(CCCCOC(=O)C=C)c4nc5ccccc5s4)c3)CC2)cc1
• InChI: InChI=1S/C58H66N2O10S/c1-4-54(61)66-38-14-8-7-13-37-65-48-28-30-49(31-29-48)70-57(64)46-26-22-44(23-27-46)42-69-50-32-33-51(45-24-20-43(21-25-45)17-11-15-39-67-55(62)5-2)47(41-50)34-36-60(35-12-16-40-68-56(63)6-3)58-59-52-18-9-10-19-53(52)71-58/h4-6,9-10,18-21,24-25,28-34,36,41,44,46H,1-3,7-8,11-17,22-23,26-27,35,37-40,42H2/b36-34+
• InChIKey: NLATXLINDJRZHR-JMUUFCRMSA-N
• XLogP: 12.46
• TPSA: 139.79 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.24
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-2-[1,3-benzothiazol-2-yl(4-prop-2-enoyloxybutyl)amino]ethenyl]-4-[4-(4-prop-2-enoyloxybutyl)phenyl]phenoxy]methyl]cyclohexane-1-carboxylate?

The IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-2-[1,3-benzothiazol-2-yl(4-prop-2-enoyloxybutyl)amino]ethenyl]-4-[4-(4-prop-2-enoyloxybutyl)phenyl]phenoxy]methyl]cyclohexane-1-carboxylate (CID 140936762) is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-2-[1,3-benzothiazol-2-yl(4-prop-2-enoyloxybutyl)amino]ethenyl]-4-[4-(4-prop-2-enoyloxybutyl)phenyl]phenoxy]methyl]cyclohexane-1-carboxylate.

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

The canonical SMILES for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-2-[1,3-benzothiazol-2-yl(4-prop-2-enoyloxybutyl)amino]ethenyl]-4-[4-(4-prop-2-enoyloxybutyl)phenyl]phenoxy]methyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COc3ccc(-c4ccc(CCCCOC(=O)C=C)cc4)c(/C=C/N(CCCCOC(=O)C=C)c4nc5ccccc5s4)c3)CC2)cc1.

What is the InChIKey of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-2-[1,3-benzothiazol-2-yl(4-prop-2-enoyloxybutyl)amino]ethenyl]-4-[4-(4-prop-2-enoyloxybutyl)phenyl]phenoxy]methyl]cyclohexane-1-carboxylate?

The InChIKey is NLATXLINDJRZHR-JMUUFCRMSA-N. The full InChI is InChI=1S/C58H66N2O10S/c1-4-54(61)66-38-14-8-7-13-37-65-48-28-30-49(31-29-48)70-57(64)46-26-22-44(23-27-46)42-69-50-32-33-51(45-24-20-43(21-25-45)17-11-15-39-67-55(62)5-2)47(41-50)34-36-60(35-12-16-40-68-56(63)6-3)58-59-52-18-9-10-19-53(52)71-58/h4-6,9-10,18-21,24-25,28-34,36,41,44,46H,1-3,7-8,11-17,22-23,26-27,35,37-40,42H2/b36-34+.

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

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-2-[1,3-benzothiazol-2-yl(4-prop-2-enoyloxybutyl)amino]ethenyl]-4-[4-(4-prop-2-enoyloxybutyl)phenyl]phenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 983.24 g/mol, XLogP of 12.46, 30 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-2-[1,3-benzothiazol-2-yl(4-prop-2-enoyloxybutyl)amino]ethenyl]-4-[4-(4-prop-2-enoyloxybutyl)phenyl]phenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140936762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).