2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate

C26H36N2O10 — CID 118331547

About 2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate

2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate (PubChem CID 118331547) has the molecular formula C26H36N2O10 and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate
• PubChem CID: 118331547
• Molecular Formula: C26H36N2O10
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.24
• IUPAC Name: 2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCNC(=O)OCCOc1ccc(C(C)(C)C)cc1OCCOC(=O)NCCOC(=O)C=C
• InChI: InChI=1S/C26H36N2O10/c1-6-22(29)35-12-10-27-24(31)37-16-14-33-20-9-8-19(26(3,4)5)18-21(20)34-15-17-38-25(32)28-11-13-36-23(30)7-2/h6-9,18H,1-2,10-17H2,3-5H3,(H,27,31)(H,28,32)
• InChIKey: UXBNXLKXZFOQML-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	2.65
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-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate?

The IUPAC name of 2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate (CID 118331547) is 2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate.

What is the SMILES notation for 2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate?

The canonical SMILES for 2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OCCOc1ccc(C(C)(C)C)cc1OCCOC(=O)NCCOC(=O)C=C.

What is the InChIKey of 2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate?

The InChIKey is UXBNXLKXZFOQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O10/c1-6-22(29)35-12-10-27-24(31)37-16-14-33-20-9-8-19(26(3,4)5)18-21(20)34-15-17-38-25(32)28-11-13-36-23(30)7-2/h6-9,18H,1-2,10-17H2,3-5H3,(H,27,31)(H,28,32).

What are the key properties of 2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate?

2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate has a molecular weight of 536.58 g/mol, XLogP of 2.65, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-tert-butyl-2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethoxy]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 118331547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).