tert-butyl-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane

C40H41FO3Si — CID 70516599

IUPACtert-butyl-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane
SMILESCO[C@@H]1OCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1/C=C/c1c(-c2ccc(F)cc2)ccc2ccccc12
InChIInChI=1S/C40H41FO3Si/c1-40(2,3)45(32-14-7-5-8-15-32,33-16-9-6-10-17-33)44-38-27-28-43-39(42-4)37(38)26-25-36-34-18-12-11-13-29(34)21-24-35(36)30-19-22-31(41)23-20-30/h5-26,37-39H,27-28H2,1-4H3/b26-25+/t37-,38-,39+/m0/s1
InChIKeyRWZAXSXSBFCUBO-GIMOBZHISA-N
MW616.85 g/mol
LogP8.61
Rot. Bonds8

About tert-butyl-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane

tert-butyl-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane (PubChem CID 70516599) has the molecular formula C40H41FO3Si and a molecular weight of 616.85 g/mol. Its IUPAC name is tert-butyl-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane
PubChem CID70516599
Molecular FormulaC40H41FO3Si
Molecular Weight616.85 g/mol
Exact Mass616.28
IUPAC Nametert-butyl-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane
SMILESCO[C@@H]1OCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1/C=C/c1c(-c2ccc(F)cc2)ccc2ccccc12
InChIInChI=1S/C40H41FO3Si/c1-40(2,3)45(32-14-7-5-8-15-32,33-16-9-6-10-17-33)44-38-27-28-43-39(42-4)37(38)26-25-36-34-18-12-11-13-29(34)21-24-35(36)30-19-22-31(41)23-20-30/h5-26,37-39H,27-28H2,1-4H3/b26-25+/t37-,38-,39+/m0/s1
InChIKeyRWZAXSXSBFCUBO-GIMOBZHISA-N
XLogP8.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 58.61
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-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane (CID 70516599) is tert-butyl-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane is CO[C@@H]1OCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1/C=C/c1c(-c2ccc(F)cc2)ccc2ccccc12.
What is the InChIKey of tert-butyl-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane?
The InChIKey is RWZAXSXSBFCUBO-GIMOBZHISA-N. The full InChI is InChI=1S/C40H41FO3Si/c1-40(2,3)45(32-14-7-5-8-15-32,33-16-9-6-10-17-33)44-38-27-28-43-39(42-4)37(38)26-25-36-34-18-12-11-13-29(34)21-24-35(36)30-19-22-31(41)23-20-30/h5-26,37-39H,27-28H2,1-4H3/b26-25+/t37-,38-,39+/m0/s1.
What are the key properties of tert-butyl-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane?
tert-butyl-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane has a molecular weight of 616.85 g/mol, XLogP of 8.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3S,4S)-3-[(E)-2-[2-(4-fluorophenyl)naphthalen-1-yl]ethenyl]-2-methoxyoxan-4-yl]oxy-diphenylsilane is sourced from PubChem (CID 70516599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).