4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol

C25H29F3N2O4Si — CID 90798991

IUPAC4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO[Si](C)(C)C(C)(C)C)C=CC3(C)O2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N2O4Si/c1-22(2,3)35(6,7)33-13-12-24-11-10-23(4,34-24)18-19(24)21(32)30(20(18)31)15-8-9-17(29-5)16(14-15)25(26,27)28/h8-11,14,31-32H,12-13H2,1-4,6-7H3
InChIKeyJTEPOAHFTPLEBI-UHFFFAOYSA-N
MW506.60 g/mol
LogP6.88
Rot. Bonds5

About 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol

4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol (PubChem CID 90798991) has the molecular formula C25H29F3N2O4Si and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol
PubChem CID90798991
Molecular FormulaC25H29F3N2O4Si
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC Name4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO[Si](C)(C)C(C)(C)C)C=CC3(C)O2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N2O4Si/c1-22(2,3)35(6,7)33-13-12-24-11-10-23(4,34-24)18-19(24)21(32)30(20(18)31)15-8-9-17(29-5)16(14-15)25(26,27)28/h8-11,14,31-32H,12-13H2,1-4,6-7H3
InChIKeyJTEPOAHFTPLEBI-UHFFFAOYSA-N
XLogP6.88
TPSA68.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol (CID 90798991) is 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO[Si](C)(C)C(C)(C)C)C=CC3(C)O2)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol?
The InChIKey is JTEPOAHFTPLEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4Si/c1-22(2,3)35(6,7)33-13-12-24-11-10-23(4,34-24)18-19(24)21(32)30(20(18)31)15-8-9-17(29-5)16(14-15)25(26,27)28/h8-11,14,31-32H,12-13H2,1-4,6-7H3.
What are the key properties of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol?
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol has a molecular weight of 506.60 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90798991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).