(E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one

C45H49FN2O2Si — CID 140868895

About (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one

(E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (PubChem CID 140868895) has the molecular formula C45H49FN2O2Si and a molecular weight of 696.98 g/mol. Its IUPAC name is (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
• PubChem CID: 140868895
• Molecular Formula: C45H49FN2O2Si
• Molecular Weight: 696.98 g/mol
• Exact Mass: 696.35
• IUPAC Name: (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
• SMILES: CC(C)(C)[Si](C)(C)OC12CCC(C(=O)/C=C/c3c(F)cccc3-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)(CC1)CC2
• InChI: InChI=1S/C45H49FN2O2Si/c1-42(2,3)51(4,5)50-44-29-26-43(27-30-44,28-31-44)41(49)25-24-37-38(22-15-23-39(37)46)40-32-48(33-47-40)45(34-16-9-6-10-17-34,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-25,32-33H,26-31H2,1-5H3/b25-24+
• InChIKey: NUOIQDAMNAULCO-OCOZRVBESA-N
• XLogP: 11.23
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.98
LogP ≤ 5	11.23
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (CID 140868895) is (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is CC(C)(C)[Si](C)(C)OC12CCC(C(=O)/C=C/c3c(F)cccc3-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)(CC1)CC2.

What is the InChIKey of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?

The InChIKey is NUOIQDAMNAULCO-OCOZRVBESA-N. The full InChI is InChI=1S/C45H49FN2O2Si/c1-42(2,3)51(4,5)50-44-29-26-43(27-30-44,28-31-44)41(49)25-24-37-38(22-15-23-39(37)46)40-32-48(33-47-40)45(34-16-9-6-10-17-34,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-25,32-33H,26-31H2,1-5H3/b25-24+.

What are the key properties of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?

(E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one has a molecular weight of 696.98 g/mol, XLogP of 11.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.2]octanyl]-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 140868895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).