4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one

C19H15F3O4S — CID 10157564

IUPAC4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCCC1OC(=O)C(c2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C19H15F3O4S/c1-3-16-18(12-6-5-11(9-14(12)21)27(2,24)25)17(19(23)26-16)10-4-7-13(20)15(22)8-10/h4-9,16H,3H2,1-2H3
InChIKeyUFTLOKQNCLJQJQ-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.75
Rot. Bonds4

About 4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one

4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one (PubChem CID 10157564) has the molecular formula C19H15F3O4S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one
PubChem CID10157564
Molecular FormulaC19H15F3O4S
Molecular Weight396.39 g/mol
Exact Mass396.06
IUPAC Name4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCCC1OC(=O)C(c2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C19H15F3O4S/c1-3-16-18(12-6-5-11(9-14(12)21)27(2,24)25)17(19(23)26-16)10-4-7-13(20)15(22)8-10/h4-9,16H,3H2,1-2H3
InChIKeyUFTLOKQNCLJQJQ-UHFFFAOYSA-N
XLogP3.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The IUPAC name of 4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one (CID 10157564) is 4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one is CCC1OC(=O)C(c2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The InChIKey is UFTLOKQNCLJQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O4S/c1-3-16-18(12-6-5-11(9-14(12)21)27(2,24)25)17(19(23)26-16)10-4-7-13(20)15(22)8-10/h4-9,16H,3H2,1-2H3.
What are the key properties of 4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one has a molecular weight of 396.39 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-ethyl-3-(2-fluoro-4-methylsulfonylphenyl)-2H-furan-5-one is sourced from PubChem (CID 10157564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).