5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid

C38H41F2NO3Si — CID 68887447

IUPAC5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid
SMILESCC(C)(C)C1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(c2cc(F)ccc2F)=CC(c2ccccc2)N1C(=O)O
InChIInChI=1S/C38H41F2NO3Si/c1-36(2,3)38(26-44-45(37(4,5)6,29-18-12-8-13-19-29)30-20-14-9-15-21-30)32(31-24-28(39)22-23-33(31)40)25-34(41(38)35(42)43)27-16-10-7-11-17-27/h7-25,34H,26H2,1-6H3,(H,42,43)
InChIKeyUDIUMFCJOXEXKJ-UHFFFAOYSA-N
MW625.83 g/mol
LogP8.44
Rot. Bonds7

About 5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid

5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid (PubChem CID 68887447) has the molecular formula C38H41F2NO3Si and a molecular weight of 625.83 g/mol. Its IUPAC name is 5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid
PubChem CID68887447
Molecular FormulaC38H41F2NO3Si
Molecular Weight625.83 g/mol
Exact Mass625.28
IUPAC Name5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid
SMILESCC(C)(C)C1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(c2cc(F)ccc2F)=CC(c2ccccc2)N1C(=O)O
InChIInChI=1S/C38H41F2NO3Si/c1-36(2,3)38(26-44-45(37(4,5)6,29-18-12-8-13-19-29)30-20-14-9-15-21-30)32(31-24-28(39)22-23-33(31)40)25-34(41(38)35(42)43)27-16-10-7-11-17-27/h7-25,34H,26H2,1-6H3,(H,42,43)
InChIKeyUDIUMFCJOXEXKJ-UHFFFAOYSA-N
XLogP8.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.83
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid?
The IUPAC name of 5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid (CID 68887447) is 5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid?
The canonical SMILES for 5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid is CC(C)(C)C1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(c2cc(F)ccc2F)=CC(c2ccccc2)N1C(=O)O.
What is the InChIKey of 5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid?
The InChIKey is UDIUMFCJOXEXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2NO3Si/c1-36(2,3)38(26-44-45(37(4,5)6,29-18-12-8-13-19-29)30-20-14-9-15-21-30)32(31-24-28(39)22-23-33(31)40)25-34(41(38)35(42)43)27-16-10-7-11-17-27/h7-25,34H,26H2,1-6H3,(H,42,43).
What are the key properties of 5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid?
5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid has a molecular weight of 625.83 g/mol, XLogP of 8.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,5-difluorophenyl)-2-phenyl-2H-pyrrole-1-carboxylic acid is sourced from PubChem (CID 68887447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).