tert-butyl-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone

C37H52Cl2N2O6Si2 — CID 159706274

IUPACtert-butyl-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone
SMILESCC(C)(C)[Si](C)(C)OCc1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2.CC(C)(C)[Si](C)(C)OCc1ccc2c(c1)NCCO2
InChIInChI=1S/C22H27Cl2NO4Si.C15H25NO2Si/c1-22(2,3)30(4,5)29-13-14-6-7-19-18(10-14)25(8-9-28-19)21(27)15-11-16(23)20(26)17(24)12-15;1-15(2,3)19(4,5)18-11-12-6-7-14-13(10-12)16-8-9-17-14/h6-7,10-12,26H,8-9,13H2,1-5H3;6-7,10,16H,8-9,11H2,1-5H3
InChIKeyMYGGAMHLIQSEFH-UHFFFAOYSA-N
MW747.91 g/mol
LogP10.27
Rot. Bonds7

About tert-butyl-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone

tert-butyl-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone (PubChem CID 159706274) has the molecular formula C37H52Cl2N2O6Si2 and a molecular weight of 747.91 g/mol. Its IUPAC name is tert-butyl-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone.

Molecular Properties

Compound Nametert-butyl-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone
PubChem CID159706274
Molecular FormulaC37H52Cl2N2O6Si2
Molecular Weight747.91 g/mol
Exact Mass746.27
IUPAC Nametert-butyl-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone
SMILESCC(C)(C)[Si](C)(C)OCc1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2.CC(C)(C)[Si](C)(C)OCc1ccc2c(c1)NCCO2
InChIInChI=1S/C22H27Cl2NO4Si.C15H25NO2Si/c1-22(2,3)30(4,5)29-13-14-6-7-19-18(10-14)25(8-9-28-19)21(27)15-11-16(23)20(26)17(24)12-15;1-15(2,3)19(4,5)18-11-12-6-7-14-13(10-12)16-8-9-17-14/h6-7,10-12,26H,8-9,13H2,1-5H3;6-7,10,16H,8-9,11H2,1-5H3
InChIKeyMYGGAMHLIQSEFH-UHFFFAOYSA-N
XLogP10.27
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.91
LogP ≤ 510.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone?
The IUPAC name of tert-butyl-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone (CID 159706274) is tert-butyl-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone.
What is the SMILES notation for tert-butyl-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone?
The canonical SMILES for tert-butyl-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone is CC(C)(C)[Si](C)(C)OCc1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2.CC(C)(C)[Si](C)(C)OCc1ccc2c(c1)NCCO2.
What is the InChIKey of tert-butyl-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone?
The InChIKey is MYGGAMHLIQSEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2NO4Si.C15H25NO2Si/c1-22(2,3)30(4,5)29-13-14-6-7-19-18(10-14)25(8-9-28-19)21(27)15-11-16(23)20(26)17(24)12-15;1-15(2,3)19(4,5)18-11-12-6-7-14-13(10-12)16-8-9-17-14/h6-7,10-12,26H,8-9,13H2,1-5H3;6-7,10,16H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone?
tert-butyl-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone has a molecular weight of 747.91 g/mol, XLogP of 10.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethoxy)-dimethylsilane;[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone is sourced from PubChem (CID 159706274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).