tert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane

C26H31NO2Si — CID 10549907

IUPACtert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane
SMILESC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1Nc2ccccc2CO1
InChIInChI=1S/C26H31NO2Si/c1-20(25-27-24-18-12-11-13-21(24)19-28-25)29-30(26(2,3)4,22-14-7-5-8-15-22)23-16-9-6-10-17-23/h5-18,20,25,27H,19H2,1-4H3/t20-,25?/m0/s1
InChIKeyZWPDZJWGYSGNOD-JINQPTGOSA-N
MW417.63 g/mol
LogP4.92
Rot. Bonds5

About tert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane

tert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane (PubChem CID 10549907) has the molecular formula C26H31NO2Si and a molecular weight of 417.63 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane
PubChem CID10549907
Molecular FormulaC26H31NO2Si
Molecular Weight417.63 g/mol
Exact Mass417.21
IUPAC Nametert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane
SMILESC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1Nc2ccccc2CO1
InChIInChI=1S/C26H31NO2Si/c1-20(25-27-24-18-12-11-13-21(24)19-28-25)29-30(26(2,3)4,22-14-7-5-8-15-22)23-16-9-6-10-17-23/h5-18,20,25,27H,19H2,1-4H3/t20-,25?/m0/s1
InChIKeyZWPDZJWGYSGNOD-JINQPTGOSA-N
XLogP4.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 54.92
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 tert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane (CID 10549907) is tert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane is C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1Nc2ccccc2CO1.
What is the InChIKey of tert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane?
The InChIKey is ZWPDZJWGYSGNOD-JINQPTGOSA-N. The full InChI is InChI=1S/C26H31NO2Si/c1-20(25-27-24-18-12-11-13-21(24)19-28-25)29-30(26(2,3)4,22-14-7-5-8-15-22)23-16-9-6-10-17-23/h5-18,20,25,27H,19H2,1-4H3/t20-,25?/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane?
tert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane has a molecular weight of 417.63 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-(2,4-dihydro-1H-3,1-benzoxazin-2-yl)ethoxy]-diphenylsilane is sourced from PubChem (CID 10549907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).