diethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate

C16H21N2O6PSe — CID 88638690

IUPACdiethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate
SMILESCCOP(=O)(OCC)Oc1cc2c(cc1OC)-c1nn[se]c1C(C)(C)O2
InChIInChI=1S/C16H21N2O6PSe/c1-6-21-25(19,22-7-2)24-13-9-11-10(8-12(13)20-5)14-15(26-18-17-14)16(3,4)23-11/h8-9H,6-7H2,1-5H3
InChIKeyNWDQRLHQXUTYGI-UHFFFAOYSA-N
MW447.29 g/mol
LogP3.40
Rot. Bonds7

About diethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate

diethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate (PubChem CID 88638690) has the molecular formula C16H21N2O6PSe and a molecular weight of 447.29 g/mol. Its IUPAC name is diethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate.

Molecular Properties

Compound Namediethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate
PubChem CID88638690
Molecular FormulaC16H21N2O6PSe
Molecular Weight447.29 g/mol
Exact Mass448.03
IUPAC Namediethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate
SMILESCCOP(=O)(OCC)Oc1cc2c(cc1OC)-c1nn[se]c1C(C)(C)O2
InChIInChI=1S/C16H21N2O6PSe/c1-6-21-25(19,22-7-2)24-13-9-11-10(8-12(13)20-5)14-15(26-18-17-14)16(3,4)23-11/h8-9H,6-7H2,1-5H3
InChIKeyNWDQRLHQXUTYGI-UHFFFAOYSA-N
XLogP3.40
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate?
The IUPAC name of diethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate (CID 88638690) is diethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate.
What is the SMILES notation for diethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate?
The canonical SMILES for diethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate is CCOP(=O)(OCC)Oc1cc2c(cc1OC)-c1nn[se]c1C(C)(C)O2.
What is the InChIKey of diethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate?
The InChIKey is NWDQRLHQXUTYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O6PSe/c1-6-21-25(19,22-7-2)24-13-9-11-10(8-12(13)20-5)14-15(26-18-17-14)16(3,4)23-11/h8-9H,6-7H2,1-5H3.
What are the key properties of diethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate?
diethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate has a molecular weight of 447.29 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (8-methoxy-4,4-dimethylchromeno[4,3-d]selenadiazol-7-yl) phosphate is sourced from PubChem (CID 88638690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).