tert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane

C21H24FNO4Si — CID 71623099

IUPACtert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1cccc2c1OC(c1ccc(F)cc1)C([N+](=O)[O-])=C2
InChIInChI=1S/C21H24FNO4Si/c1-21(2,3)28(4,5)27-18-8-6-7-15-13-17(23(24)25)19(26-20(15)18)14-9-11-16(22)12-10-14/h6-13,19H,1-5H3
InChIKeyQPXGEMCZMCYSBU-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.96
Rot. Bonds4

About tert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane

tert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane (PubChem CID 71623099) has the molecular formula C21H24FNO4Si and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane
PubChem CID71623099
Molecular FormulaC21H24FNO4Si
Molecular Weight401.51 g/mol
Exact Mass401.15
IUPAC Nametert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1cccc2c1OC(c1ccc(F)cc1)C([N+](=O)[O-])=C2
InChIInChI=1S/C21H24FNO4Si/c1-21(2,3)28(4,5)27-18-8-6-7-15-13-17(23(24)25)19(26-20(15)18)14-9-11-16(22)12-10-14/h6-13,19H,1-5H3
InChIKeyQPXGEMCZMCYSBU-UHFFFAOYSA-N
XLogP5.96
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane (CID 71623099) is tert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane is CC(C)(C)[Si](C)(C)Oc1cccc2c1OC(c1ccc(F)cc1)C([N+](=O)[O-])=C2.
What is the InChIKey of tert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane?
The InChIKey is QPXGEMCZMCYSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4Si/c1-21(2,3)28(4,5)27-18-8-6-7-15-13-17(23(24)25)19(26-20(15)18)14-9-11-16(22)12-10-14/h6-13,19H,1-5H3.
What are the key properties of tert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane?
tert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane has a molecular weight of 401.51 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-(4-fluorophenyl)-3-nitro-2H-chromen-8-yl]oxy]-dimethylsilane is sourced from PubChem (CID 71623099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).