tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate

C38H41F2NO3Si — CID 68887446

IUPACtert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(c2cc(F)ccc2F)=CC1c1ccccc1
InChIInChI=1S/C38H41F2NO3Si/c1-37(2,3)44-36(42)41-34(27-16-10-7-11-17-27)25-32(31-24-28(39)22-23-33(31)40)35(41)26-43-45(38(4,5)6,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-25,34-35H,26H2,1-6H3
InChIKeyUVJAJGXDSRSLSM-UHFFFAOYSA-N
MW625.83 g/mol
LogP8.29
Rot. Bonds7

About tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate

tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 68887446) has the molecular formula C38H41F2NO3Si and a molecular weight of 625.83 g/mol. Its IUPAC name is tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID68887446
Molecular FormulaC38H41F2NO3Si
Molecular Weight625.83 g/mol
Exact Mass625.28
IUPAC Nametert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(c2cc(F)ccc2F)=CC1c1ccccc1
InChIInChI=1S/C38H41F2NO3Si/c1-37(2,3)44-36(42)41-34(27-16-10-7-11-17-27)25-32(31-24-28(39)22-23-33(31)40)35(41)26-43-45(38(4,5)6,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-25,34-35H,26H2,1-6H3
InChIKeyUVJAJGXDSRSLSM-UHFFFAOYSA-N
XLogP8.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.83
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate (CID 68887446) is tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(c2cc(F)ccc2F)=CC1c1ccccc1.
What is the InChIKey of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is UVJAJGXDSRSLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2NO3Si/c1-37(2,3)44-36(42)41-34(27-16-10-7-11-17-27)25-32(31-24-28(39)22-23-33(31)40)35(41)26-43-45(38(4,5)6,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-25,34-35H,26H2,1-6H3.
What are the key properties of tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 625.83 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 68887446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).