3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

C21H17ClO3Se — CID 122187679

IUPAC3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)OC2=C(CC1[Se]c1ccc(Cl)cc1)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C21H17ClO3Se/c1-21(2)17(26-13-9-7-12(22)8-10-13)11-16-19(24)18(23)14-5-3-4-6-15(14)20(16)25-21/h3-10,17H,11H2,1-2H3
InChIKeyXGDBTKWMCLPMFM-UHFFFAOYSA-N
MW431.78 g/mol
LogP3.83
Rot. Bonds2

About 3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione (PubChem CID 122187679) has the molecular formula C21H17ClO3Se and a molecular weight of 431.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
PubChem CID122187679
Molecular FormulaC21H17ClO3Se
Molecular Weight431.78 g/mol
Exact Mass432.00
IUPAC Name3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)OC2=C(CC1[Se]c1ccc(Cl)cc1)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C21H17ClO3Se/c1-21(2)17(26-13-9-7-12(22)8-10-13)11-16-19(24)18(23)14-5-3-4-6-15(14)20(16)25-21/h3-10,17H,11H2,1-2H3
InChIKeyXGDBTKWMCLPMFM-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.78
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione with MolForge

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Related Compounds

Beta-Lapachone
CID 3885
2-methyl-2-phenyl-3H-benzo[g][1]benzofuran-4,5-dione
CID 15743025
9-Chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
CID 10423613
2-Ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione
CID 10445129
2-methyl-2-phenyl-3,4-dihydro-2H-benzo(h)chromene-5,6-dione
CID 11722562
2,2-Dimethyl-3-phenylselanyl-3,4-dihydrobenzo[h]chromene-5,6-dione
CID 122187676
3-(4-Bromophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
CID 122187680
2,2-Dimethyl-3-[3-(trifluoromethyl)phenyl]selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione
CID 122187681
3-(4-Fluorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
CID 168282099
2-phenyl-3,4-dihydro-2H-benzo(h)chromene-5,6-dione
CID 11659297
3-(4-Chlorophenyl)isocoumarin
CID 13282114
[2-[4-(4-Chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate
CID 44513997

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The IUPAC name of 3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione (CID 122187679) is 3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione.
What is the SMILES notation for 3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The canonical SMILES for 3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione is CC1(C)OC2=C(CC1[Se]c1ccc(Cl)cc1)C(=O)C(=O)c1ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The InChIKey is XGDBTKWMCLPMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO3Se/c1-21(2)17(26-13-9-7-12(22)8-10-13)11-16-19(24)18(23)14-5-3-4-6-15(14)20(16)25-21/h3-10,17H,11H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione has a molecular weight of 431.78 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)selanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione is sourced from PubChem (CID 122187679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).