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

C22H17F3O3Se — CID 171351693

IUPAC2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)OC2=C(CC1[Se]c1ccc(C(F)(F)F)cc1)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C22H17F3O3Se/c1-21(2)17(29-13-9-7-12(8-10-13)22(23,24)25)11-16-19(27)18(26)14-5-3-4-6-15(14)20(16)28-21/h3-10,17H,11H2,1-2H3
InChIKeyRSFFPCREFLCKSA-UHFFFAOYSA-N
MW465.33 g/mol
LogP4.20
Rot. Bonds2

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

2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione (PubChem CID 171351693) has the molecular formula C22H17F3O3Se and a molecular weight of 465.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione
PubChem CID171351693
Molecular FormulaC22H17F3O3Se
Molecular Weight465.33 g/mol
Exact Mass466.03
IUPAC Name2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)OC2=C(CC1[Se]c1ccc(C(F)(F)F)cc1)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C22H17F3O3Se/c1-21(2)17(29-13-9-7-12(8-10-13)22(23,24)25)11-16-19(27)18(26)14-5-3-4-6-15(14)20(16)28-21/h3-10,17H,11H2,1-2H3
InChIKeyRSFFPCREFLCKSA-UHFFFAOYSA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 54.20
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-(trifluoromethyl)phenyl]selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The IUPAC name of 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione (CID 171351693) is 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione.
What is the SMILES notation for 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The canonical SMILES for 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione is CC1(C)OC2=C(CC1[Se]c1ccc(C(F)(F)F)cc1)C(=O)C(=O)c1ccccc12.
What is the InChIKey of 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The InChIKey is RSFFPCREFLCKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O3Se/c1-21(2)17(29-13-9-7-12(8-10-13)22(23,24)25)11-16-19(27)18(26)14-5-3-4-6-15(14)20(16)28-21/h3-10,17H,11H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione has a molecular weight of 465.33 g/mol, XLogP of 4.20, 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-(trifluoromethyl)phenyl]selanyl-3,4-dihydrobenzo[h]chromene-5,6-dione is sourced from PubChem (CID 171351693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).