[2-[3-[ethyl-[ethyl-[3-(2-methoxyphenyl)propyl]-methylsilyl]oxy-methylsilyl]propyl]phenyl] 3-acetylbenzoate

C34H46O5Si2 — CID 123813906

About [2-[3-[ethyl-[ethyl-[3-(2-methoxyphenyl)propyl]-methylsilyl]oxy-methylsilyl]propyl]phenyl] 3-acetylbenzoate

[2-[3-[ethyl-[ethyl-[3-(2-methoxyphenyl)propyl]-methylsilyl]oxy-methylsilyl]propyl]phenyl] 3-acetylbenzoate (PubChem CID 123813906) has the molecular formula C34H46O5Si2 and a molecular weight of 590.91 g/mol. Its IUPAC name is [2-[3-[ethyl-[ethyl-[3-(2-methoxyphenyl)propyl]-methylsilyl]oxy-methylsilyl]propyl]phenyl] 3-acetylbenzoate.

Molecular Properties

• Compound Name: [2-[3-[ethyl-[ethyl-[3-(2-methoxyphenyl)propyl]-methylsilyl]oxy-methylsilyl]propyl]phenyl] 3-acetylbenzoate
• PubChem CID: 123813906
• Molecular Formula: C34H46O5Si2
• Molecular Weight: 590.91 g/mol
• Exact Mass: 590.29
• IUPAC Name: [2-[3-[ethyl-[ethyl-[3-(2-methoxyphenyl)propyl]-methylsilyl]oxy-methylsilyl]propyl]phenyl] 3-acetylbenzoate
• SMILES: CC[Si](C)(CCCc1ccccc1OC)O[Si](C)(CC)CCCc1ccccc1OC(=O)c1cccc(C(C)=O)c1
• InChI: InChI=1S/C34H46O5Si2/c1-7-40(5,24-14-20-28-16-9-11-22-32(28)37-4)39-41(6,8-2)25-15-21-29-17-10-12-23-33(29)38-34(36)31-19-13-18-30(26-31)27(3)35/h9-13,16-19,22-23,26H,7-8,14-15,20-21,24-25H2,1-6H3
• InChIKey: HVDUQQQKVURIQR-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.91
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[ethyl-[ethyl-[3-(2-methoxyphenyl)propyl]-methylsilyl]oxy-methylsilyl]propyl]phenyl] 3-acetylbenzoate?

The IUPAC name of [2-[3-[ethyl-[ethyl-[3-(2-methoxyphenyl)propyl]-methylsilyl]oxy-methylsilyl]propyl]phenyl] 3-acetylbenzoate (CID 123813906) is [2-[3-[ethyl-[ethyl-[3-(2-methoxyphenyl)propyl]-methylsilyl]oxy-methylsilyl]propyl]phenyl] 3-acetylbenzoate.

What is the SMILES notation for [2-[3-[ethyl-[ethyl-[3-(2-methoxyphenyl)propyl]-methylsilyl]oxy-methylsilyl]propyl]phenyl] 3-acetylbenzoate?

The canonical SMILES for [2-[3-[ethyl-[ethyl-[3-(2-methoxyphenyl)propyl]-methylsilyl]oxy-methylsilyl]propyl]phenyl] 3-acetylbenzoate is CC[Si](C)(CCCc1ccccc1OC)O[Si](C)(CC)CCCc1ccccc1OC(=O)c1cccc(C(C)=O)c1.

What is the InChIKey of [2-[3-[ethyl-[ethyl-[3-(2-methoxyphenyl)propyl]-methylsilyl]oxy-methylsilyl]propyl]phenyl] 3-acetylbenzoate?

The InChIKey is HVDUQQQKVURIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O5Si2/c1-7-40(5,24-14-20-28-16-9-11-22-32(28)37-4)39-41(6,8-2)25-15-21-29-17-10-12-23-33(29)38-34(36)31-19-13-18-30(26-31)27(3)35/h9-13,16-19,22-23,26H,7-8,14-15,20-21,24-25H2,1-6H3.

What are the key properties of [2-[3-[ethyl-[ethyl-[3-(2-methoxyphenyl)propyl]-methylsilyl]oxy-methylsilyl]propyl]phenyl] 3-acetylbenzoate?

[2-[3-[ethyl-[ethyl-[3-(2-methoxyphenyl)propyl]-methylsilyl]oxy-methylsilyl]propyl]phenyl] 3-acetylbenzoate has a molecular weight of 590.91 g/mol, XLogP of 8.89, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[ethyl-[ethyl-[3-(2-methoxyphenyl)propyl]-methylsilyl]oxy-methylsilyl]propyl]phenyl] 3-acetylbenzoate is sourced from PubChem (CID 123813906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).