3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one

C36H40FNO3Si — CID 69187752

IUPAC3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccccc2)C1c1ccc(-c2cccc(O)c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C36H40FNO3Si/c1-36(2,3)42(4,5)41-33(26-18-20-29(37)21-19-26)23-22-32-34(38(35(32)40)30-11-7-6-8-12-30)27-16-14-25(15-17-27)28-10-9-13-31(39)24-28/h6-21,24,32-34,39H,22-23H2,1-5H3
InChIKeyOWHPVSIWLRHRIA-UHFFFAOYSA-N
MW581.80 g/mol
LogP9.45
Rot. Bonds9

About 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one

3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one (PubChem CID 69187752) has the molecular formula C36H40FNO3Si and a molecular weight of 581.80 g/mol. Its IUPAC name is 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
PubChem CID69187752
Molecular FormulaC36H40FNO3Si
Molecular Weight581.80 g/mol
Exact Mass581.28
IUPAC Name3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccccc2)C1c1ccc(-c2cccc(O)c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C36H40FNO3Si/c1-36(2,3)42(4,5)41-33(26-18-20-29(37)21-19-26)23-22-32-34(38(35(32)40)30-11-7-6-8-12-30)27-16-14-25(15-17-27)28-10-9-13-31(39)24-28/h6-21,24,32-34,39H,22-23H2,1-5H3
InChIKeyOWHPVSIWLRHRIA-UHFFFAOYSA-N
XLogP9.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 59.45
H-Bond Donors ≤ 51
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 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
The IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one (CID 69187752) is 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one.
What is the SMILES notation for 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
The canonical SMILES for 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one is CC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccccc2)C1c1ccc(-c2cccc(O)c2)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
The InChIKey is OWHPVSIWLRHRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FNO3Si/c1-36(2,3)42(4,5)41-33(26-18-20-29(37)21-19-26)23-22-32-34(38(35(32)40)30-11-7-6-8-12-30)27-16-14-25(15-17-27)28-10-9-13-31(39)24-28/h6-21,24,32-34,39H,22-23H2,1-5H3.
What are the key properties of 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one has a molecular weight of 581.80 g/mol, XLogP of 9.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 69187752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).