5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one

C20H19FO5S — CID 21472750

IUPAC5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCCOC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H19FO5S/c1-4-25-20(2)18(14-7-11-16(12-8-14)27(3,23)24)17(19(22)26-20)13-5-9-15(21)10-6-13/h5-12H,4H2,1-3H3
InChIKeyRTCBYXJWDJFNFR-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.45
Rot. Bonds5

About 5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one

5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 21472750) has the molecular formula C20H19FO5S and a molecular weight of 390.43 g/mol. Its IUPAC name is 5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID21472750
Molecular FormulaC20H19FO5S
Molecular Weight390.43 g/mol
Exact Mass390.09
IUPAC Name5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCCOC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H19FO5S/c1-4-25-20(2)18(14-7-11-16(12-8-14)27(3,23)24)17(19(22)26-20)13-5-9-15(21)10-6-13/h5-12H,4H2,1-3H3
InChIKeyRTCBYXJWDJFNFR-UHFFFAOYSA-N
XLogP3.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.45
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 5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 21472750) is 5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one is CCOC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is RTCBYXJWDJFNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO5S/c1-4-25-20(2)18(14-7-11-16(12-8-14)27(3,23)24)17(19(22)26-20)13-5-9-15(21)10-6-13/h5-12H,4H2,1-3H3.
What are the key properties of 5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 390.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 21472750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).