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

C38H40Cl4N2O8Si — CID 69234841

IUPAC[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCC(C)(C)[Si](C)(C)OCc1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2.O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(CO)cc21
InChIInChI=1S/C22H27Cl2NO4Si.C16H13Cl2NO4/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;17-11-6-10(7-12(18)15(11)21)16(22)19-3-4-23-14-2-1-9(8-20)5-13(14)19/h6-7,10-12,26H,8-9,13H2,1-5H3;1-2,5-7,20-21H,3-4,8H2
InChIKeyQKAZRGRPFJRTQR-UHFFFAOYSA-N
MW822.64 g/mol
LogP9.49
Rot. Bonds6

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

[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 69234841) has the molecular formula C38H40Cl4N2O8Si and a molecular weight of 822.64 g/mol. Its IUPAC name is [6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID69234841
Molecular FormulaC38H40Cl4N2O8Si
Molecular Weight822.64 g/mol
Exact Mass820.13
IUPAC Name[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCC(C)(C)[Si](C)(C)OCc1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2.O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(CO)cc21
InChIInChI=1S/C22H27Cl2NO4Si.C16H13Cl2NO4/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;17-11-6-10(7-12(18)15(11)21)16(22)19-3-4-23-14-2-1-9(8-20)5-13(14)19/h6-7,10-12,26H,8-9,13H2,1-5H3;1-2,5-7,20-21H,3-4,8H2
InChIKeyQKAZRGRPFJRTQR-UHFFFAOYSA-N
XLogP9.49
TPSA129.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.64
LogP ≤ 59.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of [6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 69234841) is [6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for [6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for [6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is CC(C)(C)[Si](C)(C)OCc1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2.O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCOc2ccc(CO)cc21.
What is the InChIKey of [6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is QKAZRGRPFJRTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2NO4Si.C16H13Cl2NO4/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;17-11-6-10(7-12(18)15(11)21)16(22)19-3-4-23-14-2-1-9(8-20)5-13(14)19/h6-7,10-12,26H,8-9,13H2,1-5H3;1-2,5-7,20-21H,3-4,8H2.
What are the key properties of [6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 822.64 g/mol, XLogP of 9.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 69234841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).