2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate

C28H44N2O8Si2 — CID 164848830

About 2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate

2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate (PubChem CID 164848830) has the molecular formula C28H44N2O8Si2 and a molecular weight of 592.84 g/mol. Its IUPAC name is 2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate
• PubChem CID: 164848830
• Molecular Formula: C28H44N2O8Si2
• Molecular Weight: 592.84 g/mol
• Exact Mass: 592.26
• IUPAC Name: 2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCNC(=O)OCCC[Si](C)(C)c1ccc([Si](C)(C)CCCOC(=O)NCCOC(=O)C=C)cc1
• InChI: InChI=1S/C28H44N2O8Si2/c1-7-25(31)35-19-15-29-27(33)37-17-9-21-39(3,4)23-11-13-24(14-12-23)40(5,6)22-10-18-38-28(34)30-16-20-36-26(32)8-2/h7-8,11-14H,1-2,9-10,15-22H2,3-6H3,(H,29,33)(H,30,34)
• InChIKey: IVEVNQXZZFUEKJ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.84
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate?

The IUPAC name of 2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate (CID 164848830) is 2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate.

What is the SMILES notation for 2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate?

The canonical SMILES for 2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OCCC[Si](C)(C)c1ccc([Si](C)(C)CCCOC(=O)NCCOC(=O)C=C)cc1.

What is the InChIKey of 2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate?

The InChIKey is IVEVNQXZZFUEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O8Si2/c1-7-25(31)35-19-15-29-27(33)37-17-9-21-39(3,4)23-11-13-24(14-12-23)40(5,6)22-10-18-38-28(34)30-16-20-36-26(32)8-2/h7-8,11-14H,1-2,9-10,15-22H2,3-6H3,(H,29,33)(H,30,34).

What are the key properties of 2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate?

2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate has a molecular weight of 592.84 g/mol, XLogP of 3.21, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[dimethyl-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]silyl]phenyl]-dimethylsilyl]propoxycarbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 164848830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).