[4-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate

C29H40O4Si — CID 140888055

About [4-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 140888055) has the molecular formula C29H40O4Si and a molecular weight of 480.72 g/mol. Its IUPAC name is [4-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 140888055
• Molecular Formula: C29H40O4Si
• Molecular Weight: 480.72 g/mol
• Exact Mass: 480.27
• IUPAC Name: [4-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(CCC3CO[Si](C(C)(C)C)(C(C)(C)C)OC3)cc2)cc1
• InChI: InChI=1S/C29H40O4Si/c1-21(2)27(30)33-26-17-15-25(16-18-26)24-13-11-22(12-14-24)9-10-23-19-31-34(32-20-23,28(3,4)5)29(6,7)8/h11-18,23H,1,9-10,19-20H2,2-8H3
• InChIKey: FLFFUXAYGNZYMG-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.72
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 140888055) is [4-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(CCC3CO[Si](C(C)(C)C)(C(C)(C)C)OC3)cc2)cc1.

What is the InChIKey of [4-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is FLFFUXAYGNZYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4Si/c1-21(2)27(30)33-26-17-15-25(16-18-26)24-13-11-22(12-14-24)9-10-23-19-31-34(32-20-23,28(3,4)5)29(6,7)8/h11-18,23H,1,9-10,19-20H2,2-8H3.

What are the key properties of [4-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate?

[4-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 480.72 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-(2,2-ditert-butyl-1,3,2-dioxasilinan-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 140888055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).