[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate

C77H87N3O15S — CID 154623915

About [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate (PubChem CID 154623915) has the molecular formula C77H87N3O15S and a molecular weight of 1326.62 g/mol. Its IUPAC name is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate
• PubChem CID: 154623915
• Molecular Formula: C77H87N3O15S
• Molecular Weight: 1326.62 g/mol
• Exact Mass: 1325.59
• IUPAC Name: [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COOc3ccc(OC(=O)C4CCC(Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)cc3/C=N/N(CCCCOC(=O)C(c3ccccc3)c3ccccc3)c3nc4ccccc4s3)CC2)cc1
• InChI: InChI=1S/C77H87N3O15S/c1-3-71(81)88-50-20-7-5-18-48-86-62-37-41-65(42-38-62)92-64-35-33-60(34-36-64)75(84)94-67-45-46-69(95-91-55-56-29-31-59(32-30-56)74(83)93-66-43-39-63(40-44-66)87-49-19-6-8-21-51-89-72(82)4-2)61(53-67)54-78-80(77-79-68-27-15-16-28-70(68)96-77)47-17-22-52-90-76(85)73(57-23-11-9-12-24-57)58-25-13-10-14-26-58/h3-4,9-16,23-28,37-46,53-54,56,59-60,64,73H,1-2,5-8,17-22,29-36,47-52,55H2/b78-54+
• InChIKey: PDWNGPZFYHZURD-VWBUPAOVSA-N
• XLogP: 15.89
• TPSA: 206.14 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.62
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate?

The IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate (CID 154623915) is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate?

The canonical SMILES for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COOc3ccc(OC(=O)C4CCC(Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)cc3/C=N/N(CCCCOC(=O)C(c3ccccc3)c3ccccc3)c3nc4ccccc4s3)CC2)cc1.

What is the InChIKey of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate?

The InChIKey is PDWNGPZFYHZURD-VWBUPAOVSA-N. The full InChI is InChI=1S/C77H87N3O15S/c1-3-71(81)88-50-20-7-5-18-48-86-62-37-41-65(42-38-62)92-64-35-33-60(34-36-64)75(84)94-67-45-46-69(95-91-55-56-29-31-59(32-30-56)74(83)93-66-43-39-63(40-44-66)87-49-19-6-8-21-51-89-72(82)4-2)61(53-67)54-78-80(77-79-68-27-15-16-28-70(68)96-77)47-17-22-52-90-76(85)73(57-23-11-9-12-24-57)58-25-13-10-14-26-58/h3-4,9-16,23-28,37-46,53-54,56,59-60,64,73H,1-2,5-8,17-22,29-36,47-52,55H2/b78-54+.

What are the key properties of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate?

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate has a molecular weight of 1326.62 g/mol, XLogP of 15.89, 39 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 154623915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).