3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane

C24H32BrNO2Si — CID 66552697

IUPAC3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCC[C@@]1(CBr)OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C24H32BrNO2Si/c1-23(2,3)29(4,5)27-17-11-16-24(18-25)20-14-9-10-15-21(20)26-22(28-24)19-12-7-6-8-13-19/h6-10,12-15H,11,16-18H2,1-5H3/t24-/m0/s1
InChIKeyHDLMIIHDZLIQPD-DEOSSOPVSA-N
MW474.52 g/mol
LogP7.19
Rot. Bonds7

About 3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane

3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane (PubChem CID 66552697) has the molecular formula C24H32BrNO2Si and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane
PubChem CID66552697
Molecular FormulaC24H32BrNO2Si
Molecular Weight474.52 g/mol
Exact Mass473.14
IUPAC Name3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCC[C@@]1(CBr)OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C24H32BrNO2Si/c1-23(2,3)29(4,5)27-17-11-16-24(18-25)20-14-9-10-15-21(20)26-22(28-24)19-12-7-6-8-13-19/h6-10,12-15H,11,16-18H2,1-5H3/t24-/m0/s1
InChIKeyHDLMIIHDZLIQPD-DEOSSOPVSA-N
XLogP7.19
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane?
The IUPAC name of 3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane (CID 66552697) is 3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCCC[C@@]1(CBr)OC(c2ccccc2)=Nc2ccccc21.
What is the InChIKey of 3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane?
The InChIKey is HDLMIIHDZLIQPD-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H32BrNO2Si/c1-23(2,3)29(4,5)27-17-11-16-24(18-25)20-14-9-10-15-21(20)26-22(28-24)19-12-7-6-8-13-19/h6-10,12-15H,11,16-18H2,1-5H3/t24-/m0/s1.
What are the key properties of 3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane?
3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane has a molecular weight of 474.52 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 66552697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).