5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid

C21H20N2O4Se — CID 10527220

IUPAC5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid
SMILESCOc1ccc(C2Cc3nn[se]c3C(c3ccc(OC)cc3)C2C(=O)O)cc1
InChIInChI=1S/C21H20N2O4Se/c1-26-14-7-3-12(4-8-14)16-11-17-20(28-23-22-17)18(19(16)21(24)25)13-5-9-15(27-2)10-6-13/h3-10,16,18-19H,11H2,1-2H3,(H,24,25)
InChIKeyQQSPRUPTMWFEBU-UHFFFAOYSA-N
MW443.36 g/mol
LogP2.72
Rot. Bonds5

About 5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid

5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid (PubChem CID 10527220) has the molecular formula C21H20N2O4Se and a molecular weight of 443.36 g/mol. Its IUPAC name is 5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid.

Molecular Properties

Compound Name5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid
PubChem CID10527220
Molecular FormulaC21H20N2O4Se
Molecular Weight443.36 g/mol
Exact Mass444.06
IUPAC Name5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid
SMILESCOc1ccc(C2Cc3nn[se]c3C(c3ccc(OC)cc3)C2C(=O)O)cc1
InChIInChI=1S/C21H20N2O4Se/c1-26-14-7-3-12(4-8-14)16-11-17-20(28-23-22-17)18(19(16)21(24)25)13-5-9-15(27-2)10-6-13/h3-10,16,18-19H,11H2,1-2H3,(H,24,25)
InChIKeyQQSPRUPTMWFEBU-UHFFFAOYSA-N
XLogP2.72
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
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)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid?
The IUPAC name of 5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid (CID 10527220) is 5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid.
What is the SMILES notation for 5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid?
The canonical SMILES for 5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid is COc1ccc(C2Cc3nn[se]c3C(c3ccc(OC)cc3)C2C(=O)O)cc1.
What is the InChIKey of 5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid?
The InChIKey is QQSPRUPTMWFEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4Se/c1-26-14-7-3-12(4-8-14)16-11-17-20(28-23-22-17)18(19(16)21(24)25)13-5-9-15(27-2)10-6-13/h3-10,16,18-19H,11H2,1-2H3,(H,24,25).
What are the key properties of 5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid?
5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid has a molecular weight of 443.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole-6-carboxylic acid is sourced from PubChem (CID 10527220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).