3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

C24H22F4O3SSe — CID 164627865

IUPAC3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCC1=C(CC(=O)OCCC[Se]C(F)(F)F)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C24H22F4O3SSe/c1-15-20(12-16-4-7-18(8-5-16)32(2)30)19-9-6-17(25)13-22(19)21(15)14-23(29)31-10-3-11-33-24(26,27)28/h4-9,12-13H,3,10-11,14H2,1-2H3/b20-12-
InChIKeyIZIOPSTWSRBKDZ-NDENLUEZSA-N
MW545.46 g/mol
LogP5.86
Rot. Bonds8

About 3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 164627865) has the molecular formula C24H22F4O3SSe and a molecular weight of 545.46 g/mol. Its IUPAC name is 3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Name3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
PubChem CID164627865
Molecular FormulaC24H22F4O3SSe
Molecular Weight545.46 g/mol
Exact Mass546.04
IUPAC Name3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCC1=C(CC(=O)OCCC[Se]C(F)(F)F)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C24H22F4O3SSe/c1-15-20(12-16-4-7-18(8-5-16)32(2)30)19-9-6-17(25)13-22(19)21(15)14-23(29)31-10-3-11-33-24(26,27)28/h4-9,12-13H,3,10-11,14H2,1-2H3/b20-12-
InChIKeyIZIOPSTWSRBKDZ-NDENLUEZSA-N
XLogP5.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.46
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of 3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (CID 164627865) is 3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for 3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for 3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is CC1=C(CC(=O)OCCC[Se]C(F)(F)F)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.
What is the InChIKey of 3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is IZIOPSTWSRBKDZ-NDENLUEZSA-N. The full InChI is InChI=1S/C24H22F4O3SSe/c1-15-20(12-16-4-7-18(8-5-16)32(2)30)19-9-6-17(25)13-22(19)21(15)14-23(29)31-10-3-11-33-24(26,27)28/h4-9,12-13H,3,10-11,14H2,1-2H3/b20-12-.
What are the key properties of 3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 545.46 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylselanyl)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 164627865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).