[3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate

C42H40N2O5 — CID 102208374

About [3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate

[3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate (PubChem CID 102208374) has the molecular formula C42H40N2O5 and a molecular weight of 652.79 g/mol. Its IUPAC name is [3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate
• PubChem CID: 102208374
• Molecular Formula: C42H40N2O5
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.29
• IUPAC Name: [3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate
• SMILES: CC(C)(COCC(C)(C)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H40N2O5/c1-41(2,29-48-39(45)35(25-43)37(31-17-9-5-10-18-31)32-19-11-6-12-20-32)27-47-28-42(3,4)30-49-40(46)36(26-44)38(33-21-13-7-14-22-33)34-23-15-8-16-24-34/h5-24H,27-30H2,1-4H3
• InChIKey: CUWLWGXZVBVSTG-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 109.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate?

The IUPAC name of [3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate (CID 102208374) is [3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate.

What is the SMILES notation for [3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate?

The canonical SMILES for [3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate is CC(C)(COCC(C)(C)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.

What is the InChIKey of [3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate?

The InChIKey is CUWLWGXZVBVSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O5/c1-41(2,29-48-39(45)35(25-43)37(31-17-9-5-10-18-31)32-19-11-6-12-20-32)27-47-28-42(3,4)30-49-40(46)36(26-44)38(33-21-13-7-14-22-33)34-23-15-8-16-24-34/h5-24H,27-30H2,1-4H3.

What are the key properties of [3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate?

[3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate has a molecular weight of 652.79 g/mol, XLogP of 8.19, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate is sourced from PubChem (CID 102208374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).