2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid

C28H38ClNO4Si — CID 69265093

IUPAC2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(CC(CN2CCC3(CC2)OCc2ccccc23)C(=O)O)c1
InChIInChI=1S/C28H38ClNO4Si/c1-27(2,3)35(4,5)34-23-10-11-25(29)21(17-23)16-22(26(31)32)18-30-14-12-28(13-15-30)24-9-7-6-8-20(24)19-33-28/h6-11,17,22H,12-16,18-19H2,1-5H3,(H,31,32)
InChIKeyFALJPHJBGPJBRK-UHFFFAOYSA-N
MW516.15 g/mol
LogP6.49
Rot. Bonds7

About 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid

2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid (PubChem CID 69265093) has the molecular formula C28H38ClNO4Si and a molecular weight of 516.15 g/mol. Its IUPAC name is 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid.

Molecular Properties

Compound Name2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
PubChem CID69265093
Molecular FormulaC28H38ClNO4Si
Molecular Weight516.15 g/mol
Exact Mass515.23
IUPAC Name2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(CC(CN2CCC3(CC2)OCc2ccccc23)C(=O)O)c1
InChIInChI=1S/C28H38ClNO4Si/c1-27(2,3)35(4,5)34-23-10-11-25(29)21(17-23)16-22(26(31)32)18-30-14-12-28(13-15-30)24-9-7-6-8-20(24)19-33-28/h6-11,17,22H,12-16,18-19H2,1-5H3,(H,31,32)
InChIKeyFALJPHJBGPJBRK-UHFFFAOYSA-N
XLogP6.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.15
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
The IUPAC name of 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid (CID 69265093) is 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid.
What is the SMILES notation for 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
The canonical SMILES for 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid is CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(CC(CN2CCC3(CC2)OCc2ccccc23)C(=O)O)c1.
What is the InChIKey of 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
The InChIKey is FALJPHJBGPJBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClNO4Si/c1-27(2,3)35(4,5)34-23-10-11-25(29)21(17-23)16-22(26(31)32)18-30-14-12-28(13-15-30)24-9-7-6-8-20(24)19-33-28/h6-11,17,22H,12-16,18-19H2,1-5H3,(H,31,32).
What are the key properties of 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid?
2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid has a molecular weight of 516.15 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoic acid is sourced from PubChem (CID 69265093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).