2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one

C21H19F3O5S — CID 18385840

IUPAC2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H19F3O5S/c1-4-20(2)19(25)17(13-5-9-15(10-6-13)28-21(22,23)24)18(29-20)14-7-11-16(12-8-14)30(3,26)27/h5-12H,4H2,1-3H3
InChIKeyQSXGZUHPFYLZEC-UHFFFAOYSA-N
MW440.44 g/mol
LogP4.62
Rot. Bonds5

About 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one

2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one (PubChem CID 18385840) has the molecular formula C21H19F3O5S and a molecular weight of 440.44 g/mol. Its IUPAC name is 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one.

Molecular Properties

Compound Name2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one
PubChem CID18385840
Molecular FormulaC21H19F3O5S
Molecular Weight440.44 g/mol
Exact Mass440.09
IUPAC Name2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H19F3O5S/c1-4-20(2)19(25)17(13-5-9-15(10-6-13)28-21(22,23)24)18(29-20)14-7-11-16(12-8-14)30(3,26)27/h5-12H,4H2,1-3H3
InChIKeyQSXGZUHPFYLZEC-UHFFFAOYSA-N
XLogP4.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one?
The IUPAC name of 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one (CID 18385840) is 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one.
What is the SMILES notation for 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one?
The canonical SMILES for 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one is CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one?
The InChIKey is QSXGZUHPFYLZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O5S/c1-4-20(2)19(25)17(13-5-9-15(10-6-13)28-21(22,23)24)18(29-20)14-7-11-16(12-8-14)30(3,26)27/h5-12H,4H2,1-3H3.
What are the key properties of 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one?
2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one has a molecular weight of 440.44 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one is sourced from PubChem (CID 18385840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).