5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione

C20H13Cl2N3O3Se — CID 15351479

IUPAC5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione
SMILESO=C1NOC(=O)C12C(c1ccc(Cl)cc1)Cc1nn[se]c1C2c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl2N3O3Se/c21-12-5-1-10(2-6-12)14-9-15-17(29-25-23-15)16(11-3-7-13(22)8-4-11)20(14)18(26)24-28-19(20)27/h1-8,14,16H,9H2,(H,24,26)
InChIKeyVRRHZUXUMDMEPG-UHFFFAOYSA-N
MW493.21 g/mol
LogP2.89
Rot. Bonds2

About 5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione

5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione (PubChem CID 15351479) has the molecular formula C20H13Cl2N3O3Se and a molecular weight of 493.21 g/mol. Its IUPAC name is 5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione.

Molecular Properties

Compound Name5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione
PubChem CID15351479
Molecular FormulaC20H13Cl2N3O3Se
Molecular Weight493.21 g/mol
Exact Mass492.95
IUPAC Name5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione
SMILESO=C1NOC(=O)C12C(c1ccc(Cl)cc1)Cc1nn[se]c1C2c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl2N3O3Se/c21-12-5-1-10(2-6-12)14-9-15-17(29-25-23-15)16(11-3-7-13(22)8-4-11)20(14)18(26)24-28-19(20)27/h1-8,14,16H,9H2,(H,24,26)
InChIKeyVRRHZUXUMDMEPG-UHFFFAOYSA-N
XLogP2.89
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione?
The IUPAC name of 5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione (CID 15351479) is 5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione.
What is the SMILES notation for 5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione?
The canonical SMILES for 5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione is O=C1NOC(=O)C12C(c1ccc(Cl)cc1)Cc1nn[se]c1C2c1ccc(Cl)cc1.
What is the InChIKey of 5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione?
The InChIKey is VRRHZUXUMDMEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O3Se/c21-12-5-1-10(2-6-12)14-9-15-17(29-25-23-15)16(11-3-7-13(22)8-4-11)20(14)18(26)24-28-19(20)27/h1-8,14,16H,9H2,(H,24,26).
What are the key properties of 5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione?
5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione has a molecular weight of 493.21 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione is sourced from PubChem (CID 15351479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).