[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate

C26H36O8Si — CID 176849429

About [4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate

[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate (PubChem CID 176849429) has the molecular formula C26H36O8Si and a molecular weight of 504.65 g/mol. Its IUPAC name is [4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate
• PubChem CID: 176849429
• Molecular Formula: C26H36O8Si
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.22
• IUPAC Name: [4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate
• SMILES: COCOc1ccc(/C=C/C(=O)Oc2ccc(O[Si](C)(C)C(C)(C)C)c(OC)c2)cc1OCOC
• InChI: InChI=1S/C26H36O8Si/c1-26(2,3)35(7,8)34-22-13-11-20(16-23(22)30-6)33-25(27)14-10-19-9-12-21(31-17-28-4)24(15-19)32-18-29-5/h9-16H,17-18H2,1-8H3/b14-10+
• InChIKey: IZOQXWQUTBRAKX-GXDHUFHOSA-N
• XLogP: 5.66
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate?

The IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate (CID 176849429) is [4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate.

What is the SMILES notation for [4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate?

The canonical SMILES for [4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate is COCOc1ccc(/C=C/C(=O)Oc2ccc(O[Si](C)(C)C(C)(C)C)c(OC)c2)cc1OCOC.

What is the InChIKey of [4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate?

The InChIKey is IZOQXWQUTBRAKX-GXDHUFHOSA-N. The full InChI is InChI=1S/C26H36O8Si/c1-26(2,3)35(7,8)34-22-13-11-20(16-23(22)30-6)33-25(27)14-10-19-9-12-21(31-17-28-4)24(15-19)32-18-29-5/h9-16H,17-18H2,1-8H3/b14-10+.

What are the key properties of [4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate?

[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate has a molecular weight of 504.65 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 176849429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).