ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite

C25H21ClO3Se — CID 87708805

IUPACethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(C)cc2C1=O.Cl[Se]c1ccccc1
InChIInChI=1S/C19H16O3.C6H5ClSe/c1-3-22-19(21)17-16(13-7-5-4-6-8-13)14-10-9-12(2)11-15(14)18(17)20;7-8-6-4-2-1-3-5-6/h4-11H,3H2,1-2H3;1-5H
InChIKeyXXKYLEXDENCFTB-UHFFFAOYSA-N
MW483.85 g/mol
LogP4.73
Rot. Bonds4

About ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite

ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite (PubChem CID 87708805) has the molecular formula C25H21ClO3Se and a molecular weight of 483.85 g/mol. Its IUPAC name is ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite.

Molecular Properties

Compound Nameethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite
PubChem CID87708805
Molecular FormulaC25H21ClO3Se
Molecular Weight483.85 g/mol
Exact Mass484.03
IUPAC Nameethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(C)cc2C1=O.Cl[Se]c1ccccc1
InChIInChI=1S/C19H16O3.C6H5ClSe/c1-3-22-19(21)17-16(13-7-5-4-6-8-13)14-10-9-12(2)11-15(14)18(17)20;7-8-6-4-2-1-3-5-6/h4-11H,3H2,1-2H3;1-5H
InChIKeyXXKYLEXDENCFTB-UHFFFAOYSA-N
XLogP4.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite?
The IUPAC name of ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite (CID 87708805) is ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite.
What is the SMILES notation for ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite?
The canonical SMILES for ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite is CCOC(=O)C1=C(c2ccccc2)c2ccc(C)cc2C1=O.Cl[Se]c1ccccc1.
What is the InChIKey of ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite?
The InChIKey is XXKYLEXDENCFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3.C6H5ClSe/c1-3-22-19(21)17-16(13-7-5-4-6-8-13)14-10-9-12(2)11-15(14)18(17)20;7-8-6-4-2-1-3-5-6/h4-11H,3H2,1-2H3;1-5H.
What are the key properties of ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite?
ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite has a molecular weight of 483.85 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite is sourced from PubChem (CID 87708805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).