benzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate

C28H33FO3Si — CID 140767911

IUPACbenzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate
SMILESCC(C)(C)[Si](C)(C)O[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H33FO3Si/c1-28(2,3)33(4,5)32-26(27(30)31-20-22-9-7-6-8-10-22)19-21-11-13-23(14-12-21)24-15-17-25(29)18-16-24/h6-18,26H,19-20H2,1-5H3/t26-/m1/s1
InChIKeyOPFPDHAKLMISFG-AREMUKBSSA-N
MW464.65 g/mol
LogP7.17
Rot. Bonds8

About benzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate

benzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate (PubChem CID 140767911) has the molecular formula C28H33FO3Si and a molecular weight of 464.65 g/mol. Its IUPAC name is benzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate
PubChem CID140767911
Molecular FormulaC28H33FO3Si
Molecular Weight464.65 g/mol
Exact Mass464.22
IUPAC Namebenzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate
SMILESCC(C)(C)[Si](C)(C)O[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H33FO3Si/c1-28(2,3)33(4,5)32-26(27(30)31-20-22-9-7-6-8-10-22)19-21-11-13-23(14-12-21)24-15-17-25(29)18-16-24/h6-18,26H,19-20H2,1-5H3/t26-/m1/s1
InChIKeyOPFPDHAKLMISFG-AREMUKBSSA-N
XLogP7.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.17
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 benzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate?
The IUPAC name of benzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate (CID 140767911) is benzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate.
What is the SMILES notation for benzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate?
The canonical SMILES for benzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate is CC(C)(C)[Si](C)(C)O[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate?
The InChIKey is OPFPDHAKLMISFG-AREMUKBSSA-N. The full InChI is InChI=1S/C28H33FO3Si/c1-28(2,3)33(4,5)32-26(27(30)31-20-22-9-7-6-8-10-22)19-21-11-13-23(14-12-21)24-15-17-25(29)18-16-24/h6-18,26H,19-20H2,1-5H3/t26-/m1/s1.
What are the key properties of benzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate?
benzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate has a molecular weight of 464.65 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4-fluorophenyl)phenyl]propanoate is sourced from PubChem (CID 140767911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).