tert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate

C25H42BrFO3Si — CID 174258582

IUPACtert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate
SMILESCC(C)(CCCC(C(=O)OC(C)(C)C)c1cccc(Br)c1F)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42BrFO3Si/c1-23(2,3)30-22(28)19(18-13-11-15-20(26)21(18)27)14-12-16-25(7,8)17-29-31(9,10)24(4,5)6/h11,13,15,19H,12,14,16-17H2,1-10H3
InChIKeyUWRKLGLCGSSWCU-UHFFFAOYSA-N
MW517.60 g/mol
LogP8.23
Rot. Bonds9

About tert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate

tert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate (PubChem CID 174258582) has the molecular formula C25H42BrFO3Si and a molecular weight of 517.60 g/mol. Its IUPAC name is tert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate
PubChem CID174258582
Molecular FormulaC25H42BrFO3Si
Molecular Weight517.60 g/mol
Exact Mass516.21
IUPAC Nametert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate
SMILESCC(C)(CCCC(C(=O)OC(C)(C)C)c1cccc(Br)c1F)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42BrFO3Si/c1-23(2,3)30-22(28)19(18-13-11-15-20(26)21(18)27)14-12-16-25(7,8)17-29-31(9,10)24(4,5)6/h11,13,15,19H,12,14,16-17H2,1-10H3
InChIKeyUWRKLGLCGSSWCU-UHFFFAOYSA-N
XLogP8.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 58.23
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-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate?
The IUPAC name of tert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate (CID 174258582) is tert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate.
What is the SMILES notation for tert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate?
The canonical SMILES for tert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate is CC(C)(CCCC(C(=O)OC(C)(C)C)c1cccc(Br)c1F)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate?
The InChIKey is UWRKLGLCGSSWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42BrFO3Si/c1-23(2,3)30-22(28)19(18-13-11-15-20(26)21(18)27)14-12-16-25(7,8)17-29-31(9,10)24(4,5)6/h11,13,15,19H,12,14,16-17H2,1-10H3.
What are the key properties of tert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate?
tert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate has a molecular weight of 517.60 g/mol, XLogP of 8.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate is sourced from PubChem (CID 174258582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).