ethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate

C17H14O3Se2 — CID 11154468

IUPACethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccccc2)[Se]c2ccccc2[Se]1
InChIInChI=1S/C17H14O3Se2/c1-2-20-16(19)17(15(18)12-8-4-3-5-9-12)21-13-10-6-7-11-14(13)22-17/h3-11H,2H2,1H3
InChIKeyPADIOERCAJHNRJ-UHFFFAOYSA-N
MW424.22 g/mol
LogP0.92
Rot. Bonds4

About ethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate

ethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate (PubChem CID 11154468) has the molecular formula C17H14O3Se2 and a molecular weight of 424.22 g/mol. Its IUPAC name is ethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate
PubChem CID11154468
Molecular FormulaC17H14O3Se2
Molecular Weight424.22 g/mol
Exact Mass425.93
IUPAC Nameethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccccc2)[Se]c2ccccc2[Se]1
InChIInChI=1S/C17H14O3Se2/c1-2-20-16(19)17(15(18)12-8-4-3-5-9-12)21-13-10-6-7-11-14(13)22-17/h3-11H,2H2,1H3
InChIKeyPADIOERCAJHNRJ-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.22
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate?
The IUPAC name of ethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate (CID 11154468) is ethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate.
What is the SMILES notation for ethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate?
The canonical SMILES for ethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate is CCOC(=O)C1(C(=O)c2ccccc2)[Se]c2ccccc2[Se]1.
What is the InChIKey of ethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate?
The InChIKey is PADIOERCAJHNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3Se2/c1-2-20-16(19)17(15(18)12-8-4-3-5-9-12)21-13-10-6-7-11-14(13)22-17/h3-11H,2H2,1H3.
What are the key properties of ethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate?
ethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate has a molecular weight of 424.22 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate is sourced from PubChem (CID 11154468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).