[3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate

C39H50N2O10 — CID 89212186

About [3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate

[3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate (PubChem CID 89212186) has the molecular formula C39H50N2O10 and a molecular weight of 706.83 g/mol. Its IUPAC name is [3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate
• PubChem CID: 89212186
• Molecular Formula: C39H50N2O10
• Molecular Weight: 706.83 g/mol
• Exact Mass: 706.35
• IUPAC Name: [3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(COc1ccc(C)cc1)OC(=O)NCC1CC2CC(CNC(=O)OC(COC(=O)C(=C)C)COc3ccc(C)cc3)C1C2
• InChI: InChI=1S/C39H50N2O10/c1-24(2)36(42)48-22-33(20-46-31-11-7-26(5)8-12-31)50-38(44)40-18-29-15-28-16-30(35(29)17-28)19-41-39(45)51-34(23-49-37(43)25(3)4)21-47-32-13-9-27(6)10-14-32/h7-14,28-30,33-35H,1,3,15-23H2,2,4-6H3,(H,40,44)(H,41,45)
• InChIKey: BFUIWEPCYWBWSE-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.83
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate?

The IUPAC name of [3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate (CID 89212186) is [3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COc1ccc(C)cc1)OC(=O)NCC1CC2CC(CNC(=O)OC(COC(=O)C(=C)C)COc3ccc(C)cc3)C1C2.

What is the InChIKey of [3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate?

The InChIKey is BFUIWEPCYWBWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O10/c1-24(2)36(42)48-22-33(20-46-31-11-7-26(5)8-12-31)50-38(44)40-18-29-15-28-16-30(35(29)17-28)19-41-39(45)51-34(23-49-37(43)25(3)4)21-47-32-13-9-27(6)10-14-32/h7-14,28-30,33-35H,1,3,15-23H2,2,4-6H3,(H,40,44)(H,41,45).

What are the key properties of [3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate?

[3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate has a molecular weight of 706.83 g/mol, XLogP of 5.85, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89212186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).