5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid

C29H33F3O5Si — CID 68524078

IUPAC5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid
SMILESCOCOC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C(=O)O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C29H33F3O5Si/c1-29(2,3)38(21-11-7-5-8-12-21,22-13-9-6-10-14-22)37-16-15-25(36-19-35-4)26(28(33)34)20-17-23(30)27(32)24(31)18-20/h5-14,17-18,25-26H,15-16,19H2,1-4H3,(H,33,34)
InChIKeyUNYHWGYVGLRWBZ-UHFFFAOYSA-N
MW546.66 g/mol
LogP5.23
Rot. Bonds12

About 5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid

5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid (PubChem CID 68524078) has the molecular formula C29H33F3O5Si and a molecular weight of 546.66 g/mol. Its IUPAC name is 5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid
PubChem CID68524078
Molecular FormulaC29H33F3O5Si
Molecular Weight546.66 g/mol
Exact Mass546.20
IUPAC Name5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid
SMILESCOCOC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C(=O)O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C29H33F3O5Si/c1-29(2,3)38(21-11-7-5-8-12-21,22-13-9-6-10-14-22)37-16-15-25(36-19-35-4)26(28(33)34)20-17-23(30)27(32)24(31)18-20/h5-14,17-18,25-26H,15-16,19H2,1-4H3,(H,33,34)
InChIKeyUNYHWGYVGLRWBZ-UHFFFAOYSA-N
XLogP5.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid?
The IUPAC name of 5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid (CID 68524078) is 5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid.
What is the SMILES notation for 5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid?
The canonical SMILES for 5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid is COCOC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C(=O)O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid?
The InChIKey is UNYHWGYVGLRWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3O5Si/c1-29(2,3)38(21-11-7-5-8-12-21,22-13-9-6-10-14-22)37-16-15-25(36-19-35-4)26(28(33)34)20-17-23(30)27(32)24(31)18-20/h5-14,17-18,25-26H,15-16,19H2,1-4H3,(H,33,34).
What are the key properties of 5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid?
5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid has a molecular weight of 546.66 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid is sourced from PubChem (CID 68524078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).