2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

C26H36N2O10 — CID 118331491

About 2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 118331491) has the molecular formula C26H36N2O10 and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 118331491
• Molecular Formula: C26H36N2O10
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.24
• IUPAC Name: 2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)OCCOCCOc1ccc(CCOC(=O)NCCOC(=O)C(=C)C)cc1
• InChI: InChI=1S/C26H36N2O10/c1-19(2)23(29)35-13-10-27-25(31)37-12-9-21-5-7-22(8-6-21)34-17-15-33-16-18-38-26(32)28-11-14-36-24(30)20(3)4/h5-8H,1,3,9-18H2,2,4H3,(H,27,31)(H,28,32)
• InChIKey: MFICVNNNMYXEHI-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	2.32
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 118331491) is 2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

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

The canonical SMILES for 2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCOCCOc1ccc(CCOC(=O)NCCOC(=O)C(=C)C)cc1.

What is the InChIKey of 2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The InChIKey is MFICVNNNMYXEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O10/c1-19(2)23(29)35-13-10-27-25(31)37-12-9-21-5-7-22(8-6-21)34-17-15-33-16-18-38-26(32)28-11-14-36-24(30)20(3)4/h5-8H,1,3,9-18H2,2,4H3,(H,27,31)(H,28,32).

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

2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 536.58 g/mol, XLogP of 2.32, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 118331491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).