4-[(3aR,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C24H29F3N2O4Si — CID 58746114

About 4-[(3aR,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(3aR,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 58746114) has the molecular formula C24H29F3N2O4Si and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-[(3aR,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(3aR,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 58746114
• Molecular Formula: C24H29F3N2O4Si
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.18
• IUPAC Name: 4-[(3aR,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC(C)(C)[Si](C)(C)OCCC12CCC(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
• InChI: InChI=1S/C24H29F3N2O4Si/c1-22(2,3)34(4,5)32-11-10-23-9-8-17(33-23)18-19(23)21(31)29(20(18)30)15-7-6-14(13-28)16(12-15)24(25,26)27/h6-7,12,17-19H,8-11H2,1-5H3/t17?,18-,19+,23?/m0/s1
• InChIKey: YBOAZRWCJBHSRE-SGIJDJSVSA-N
• XLogP: 5.03
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[(3aR,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 58746114) is 4-[(3aR,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[(3aR,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[(3aR,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC(C)(C)[Si](C)(C)OCCC12CCC(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12.

What is the InChIKey of 4-[(3aR,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is YBOAZRWCJBHSRE-SGIJDJSVSA-N. The full InChI is InChI=1S/C24H29F3N2O4Si/c1-22(2,3)34(4,5)32-11-10-23-9-8-17(33-23)18-19(23)21(31)29(20(18)30)15-7-6-14(13-28)16(12-15)24(25,26)27/h6-7,12,17-19H,8-11H2,1-5H3/t17?,18-,19+,23?/m0/s1.

What are the key properties of 4-[(3aR,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

4-[(3aR,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 494.59 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58746114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).