[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate

C26H35NO6Si — CID 67654418

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate
SMILESCC(C(=O)OCC[Si](C)(C)C)c1cccc(NC(=O)OC(C)(C)C)c1OC(=O)c1ccccc1
InChIInChI=1S/C26H35NO6Si/c1-18(23(28)31-16-17-34(5,6)7)20-14-11-15-21(27-25(30)33-26(2,3)4)22(20)32-24(29)19-12-9-8-10-13-19/h8-15,18H,16-17H2,1-7H3,(H,27,30)
InChIKeyQWYQTXBREZTOKS-UHFFFAOYSA-N
MW485.65 g/mol
LogP6.24
Rot. Bonds8

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate (PubChem CID 67654418) has the molecular formula C26H35NO6Si and a molecular weight of 485.65 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate
PubChem CID67654418
Molecular FormulaC26H35NO6Si
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate
SMILESCC(C(=O)OCC[Si](C)(C)C)c1cccc(NC(=O)OC(C)(C)C)c1OC(=O)c1ccccc1
InChIInChI=1S/C26H35NO6Si/c1-18(23(28)31-16-17-34(5,6)7)20-14-11-15-21(27-25(30)33-26(2,3)4)22(20)32-24(29)19-12-9-8-10-13-19/h8-15,18H,16-17H2,1-7H3,(H,27,30)
InChIKeyQWYQTXBREZTOKS-UHFFFAOYSA-N
XLogP6.24
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate (CID 67654418) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate is CC(C(=O)OCC[Si](C)(C)C)c1cccc(NC(=O)OC(C)(C)C)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate?
The InChIKey is QWYQTXBREZTOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6Si/c1-18(23(28)31-16-17-34(5,6)7)20-14-11-15-21(27-25(30)33-26(2,3)4)22(20)32-24(29)19-12-9-8-10-13-19/h8-15,18H,16-17H2,1-7H3,(H,27,30).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate has a molecular weight of 485.65 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]phenyl] benzoate is sourced from PubChem (CID 67654418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).