3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one

C20H28NO8PSi — CID 22349240

IUPAC3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one
SMILESCCOP(=O)(OCC)c1ccc(-c2cc(OCCC(=O)[Si](C)(C)C)cc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H28NO8PSi/c1-6-27-30(25,28-7-2)20-9-8-18(29-20)15-12-16(21(23)24)14-17(13-15)26-11-10-19(22)31(3,4)5/h8-9,12-14H,6-7,10-11H2,1-5H3
InChIKeyATWVLIYYZNNMGJ-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.96
Rot. Bonds12

About 3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one

3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one (PubChem CID 22349240) has the molecular formula C20H28NO8PSi and a molecular weight of 469.50 g/mol. Its IUPAC name is 3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one.

Molecular Properties

Compound Name3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one
PubChem CID22349240
Molecular FormulaC20H28NO8PSi
Molecular Weight469.50 g/mol
Exact Mass469.13
IUPAC Name3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one
SMILESCCOP(=O)(OCC)c1ccc(-c2cc(OCCC(=O)[Si](C)(C)C)cc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H28NO8PSi/c1-6-27-30(25,28-7-2)20-9-8-18(29-20)15-12-16(21(23)24)14-17(13-15)26-11-10-19(22)31(3,4)5/h8-9,12-14H,6-7,10-11H2,1-5H3
InChIKeyATWVLIYYZNNMGJ-UHFFFAOYSA-N
XLogP4.96
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one?
The IUPAC name of 3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one (CID 22349240) is 3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one.
What is the SMILES notation for 3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one?
The canonical SMILES for 3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one is CCOP(=O)(OCC)c1ccc(-c2cc(OCCC(=O)[Si](C)(C)C)cc([N+](=O)[O-])c2)o1.
What is the InChIKey of 3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one?
The InChIKey is ATWVLIYYZNNMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO8PSi/c1-6-27-30(25,28-7-2)20-9-8-18(29-20)15-12-16(21(23)24)14-17(13-15)26-11-10-19(22)31(3,4)5/h8-9,12-14H,6-7,10-11H2,1-5H3.
What are the key properties of 3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one?
3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one has a molecular weight of 469.50 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-diethoxyphosphorylfuran-2-yl)-5-nitrophenoxy]-1-trimethylsilylpropan-1-one is sourced from PubChem (CID 22349240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).