[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate

C63H73NO15S — CID 153446272

About [2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate

[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate (PubChem CID 153446272) has the molecular formula C63H73NO15S and a molecular weight of 1116.34 g/mol. Its IUPAC name is [2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
• PubChem CID: 153446272
• Molecular Formula: C63H73NO15S
• Molecular Weight: 1116.34 g/mol
• Exact Mass: 1115.47
• IUPAC Name: [2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(=O)Oc3ccc(OOCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4nc(-c5cc6c(C)cc(C)cc6o5)sc34)CC2)cc1
• InChI: InChI=1S/C63H73NO15S/c1-5-57(65)71-35-13-9-7-11-33-69-48-23-27-50(28-24-48)75-62(67)46-19-15-45(16-20-46)41-74-79-53-31-32-54(60-59(53)64-61(80-60)56-39-52-43(4)37-42(3)38-55(52)76-56)77-63(68)47-21-17-44(18-22-47)40-73-78-51-29-25-49(26-30-51)70-34-12-8-10-14-36-72-58(66)6-2/h5-6,23-32,37-39,44-47H,1-2,7-22,33-36,40-41H2,3-4H3
• InChIKey: YYSSQIPEMQQEKK-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 186.61 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.34
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

The IUPAC name of [2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate (CID 153446272) is [2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

The canonical SMILES for [2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(=O)Oc3ccc(OOCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4nc(-c5cc6c(C)cc(C)cc6o5)sc34)CC2)cc1.

What is the InChIKey of [2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

The InChIKey is YYSSQIPEMQQEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H73NO15S/c1-5-57(65)71-35-13-9-7-11-33-69-48-23-27-50(28-24-48)75-62(67)46-19-15-45(16-20-46)41-74-79-53-31-32-54(60-59(53)64-61(80-60)56-39-52-43(4)37-42(3)38-55(52)76-56)77-63(68)47-21-17-44(18-22-47)40-73-78-51-29-25-49(26-30-51)70-34-12-8-10-14-36-72-58(66)6-2/h5-6,23-32,37-39,44-47H,1-2,7-22,33-36,40-41H2,3-4H3.

What are the key properties of [2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

[2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate has a molecular weight of 1116.34 g/mol, XLogP of 14.11, 31 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4,6-dimethyl-1-benzofuran-2-yl)-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-1,3-benzothiazol-7-yl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 153446272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).