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

C22H20O3Se — CID 122187677

IUPAC2,2-dimethyl-3-(4-methylphenyl)selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCc1ccc([Se]C2CC3=C(OC2(C)C)c2ccccc2C(=O)C3=O)cc1
InChIInChI=1S/C22H20O3Se/c1-13-8-10-14(11-9-13)26-18-12-17-20(24)19(23)15-6-4-5-7-16(15)21(17)25-22(18,2)3/h4-11,18H,12H2,1-3H3
InChIKeyCUAJPFMTSQUMCC-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.49
Rot. Bonds2

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

2,2-dimethyl-3-(4-methylphenyl)selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione (PubChem CID 122187677) has the molecular formula C22H20O3Se and a molecular weight of 411.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-methylphenyl)selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-methylphenyl)selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione
PubChem CID122187677
Molecular FormulaC22H20O3Se
Molecular Weight411.36 g/mol
Exact Mass412.06
IUPAC Name2,2-dimethyl-3-(4-methylphenyl)selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCc1ccc([Se]C2CC3=C(OC2(C)C)c2ccccc2C(=O)C3=O)cc1
InChIInChI=1S/C22H20O3Se/c1-13-8-10-14(11-9-13)26-18-12-17-20(24)19(23)15-6-4-5-7-16(15)21(17)25-22(18,2)3/h4-11,18H,12H2,1-3H3
InChIKeyCUAJPFMTSQUMCC-UHFFFAOYSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.49
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-methylphenyl)selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The IUPAC name of 2,2-dimethyl-3-(4-methylphenyl)selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione (CID 122187677) is 2,2-dimethyl-3-(4-methylphenyl)selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione.
What is the SMILES notation for 2,2-dimethyl-3-(4-methylphenyl)selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The canonical SMILES for 2,2-dimethyl-3-(4-methylphenyl)selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione is Cc1ccc([Se]C2CC3=C(OC2(C)C)c2ccccc2C(=O)C3=O)cc1.
What is the InChIKey of 2,2-dimethyl-3-(4-methylphenyl)selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The InChIKey is CUAJPFMTSQUMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3Se/c1-13-8-10-14(11-9-13)26-18-12-17-20(24)19(23)15-6-4-5-7-16(15)21(17)25-22(18,2)3/h4-11,18H,12H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-(4-methylphenyl)selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
2,2-dimethyl-3-(4-methylphenyl)selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione has a molecular weight of 411.36 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-methylphenyl)selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione is sourced from PubChem (CID 122187677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).