3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate

C26H36N2O9 — CID 118331503

About 3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate

3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate (PubChem CID 118331503) has the molecular formula C26H36N2O9 and a molecular weight of 520.58 g/mol. Its IUPAC name is 3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate
• PubChem CID: 118331503
• Molecular Formula: C26H36N2O9
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.24
• IUPAC Name: 3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCNC(=O)OCCOc1ccc(CCOC(=O)NCCCOC(=O)C(=C)C)cc1
• InChI: InChI=1S/C26H36N2O9/c1-19(2)23(29)34-14-5-12-27-25(31)36-16-11-21-7-9-22(10-8-21)33-17-18-37-26(32)28-13-6-15-35-24(30)20(3)4/h7-10H,1,3,5-6,11-18H2,2,4H3,(H,27,31)(H,28,32)
• InChIKey: ONLVKBSWKNSHQS-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 138.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate (CID 118331503) is 3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCNC(=O)OCCOc1ccc(CCOC(=O)NCCCOC(=O)C(=C)C)cc1.

What is the InChIKey of 3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate?

The InChIKey is ONLVKBSWKNSHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O9/c1-19(2)23(29)34-14-5-12-27-25(31)36-16-11-21-7-9-22(10-8-21)33-17-18-37-26(32)28-13-6-15-35-24(30)20(3)4/h7-10H,1,3,5-6,11-18H2,2,4H3,(H,27,31)(H,28,32).

What are the key properties of 3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate?

3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate has a molecular weight of 520.58 g/mol, XLogP of 3.08, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 118331503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).