5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one

C20H18N2O3Se — CID 10811663

IUPAC5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one
SMILESCOc1ccc(C2Cc3nn[se]c3C(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C20H18N2O3Se/c1-24-14-7-3-12(4-8-14)16-11-17-20(26-22-21-17)18(19(16)23)13-5-9-15(25-2)10-6-13/h3-10,16,18H,11H2,1-2H3
InChIKeyQVHGVCAFNJFRFQ-UHFFFAOYSA-N
MW413.34 g/mol
LogP2.59
Rot. Bonds4

About 5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one

5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one (PubChem CID 10811663) has the molecular formula C20H18N2O3Se and a molecular weight of 413.34 g/mol. Its IUPAC name is 5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one.

Molecular Properties

Compound Name5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one
PubChem CID10811663
Molecular FormulaC20H18N2O3Se
Molecular Weight413.34 g/mol
Exact Mass414.05
IUPAC Name5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one
SMILESCOc1ccc(C2Cc3nn[se]c3C(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C20H18N2O3Se/c1-24-14-7-3-12(4-8-14)16-11-17-20(26-22-21-17)18(19(16)23)13-5-9-15(25-2)10-6-13/h3-10,16,18H,11H2,1-2H3
InChIKeyQVHGVCAFNJFRFQ-UHFFFAOYSA-N
XLogP2.59
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one?
The IUPAC name of 5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one (CID 10811663) is 5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one.
What is the SMILES notation for 5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one?
The canonical SMILES for 5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one is COc1ccc(C2Cc3nn[se]c3C(c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one?
The InChIKey is QVHGVCAFNJFRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3Se/c1-24-14-7-3-12(4-8-14)16-11-17-20(26-22-21-17)18(19(16)23)13-5-9-15(25-2)10-6-13/h3-10,16,18H,11H2,1-2H3.
What are the key properties of 5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one?
5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one has a molecular weight of 413.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(4-methoxyphenyl)-5,7-dihydro-4H-1,2,3-benzoselenadiazol-6-one is sourced from PubChem (CID 10811663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).