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

C20H18F2O4S — CID 16666105

IUPAC3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCCC1(C)OC(=O)C(c2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H18F2O4S/c1-4-20(2)18(12-5-8-14(9-6-12)27(3,24)25)17(19(23)26-20)13-7-10-15(21)16(22)11-13/h5-11H,4H2,1-3H3
InChIKeyCCTOCAZCUXUVKE-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.00
Rot. Bonds4

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

3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 16666105) has the molecular formula C20H18F2O4S and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID16666105
Molecular FormulaC20H18F2O4S
Molecular Weight392.42 g/mol
Exact Mass392.09
IUPAC Name3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCCC1(C)OC(=O)C(c2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H18F2O4S/c1-4-20(2)18(12-5-8-14(9-6-12)27(3,24)25)17(19(23)26-20)13-7-10-15(21)16(22)11-13/h5-11H,4H2,1-3H3
InChIKeyCCTOCAZCUXUVKE-UHFFFAOYSA-N
XLogP4.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.00
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 3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 16666105) is 3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one is CCC1(C)OC(=O)C(c2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is CCTOCAZCUXUVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O4S/c1-4-20(2)18(12-5-8-14(9-6-12)27(3,24)25)17(19(23)26-20)13-7-10-15(21)16(22)11-13/h5-11H,4H2,1-3H3.
What are the key properties of 3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 392.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 16666105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).