3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one

C21H21FO5S — CID 21472742

IUPAC3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one
SMILESCC(C)OC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H21FO5S/c1-13(2)26-21(3)19(15-7-11-17(12-8-15)28(4,24)25)18(20(23)27-21)14-5-9-16(22)10-6-14/h5-13H,1-4H3
InChIKeyZKYGSXURZRZQTM-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.84
Rot. Bonds5

About 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one

3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one (PubChem CID 21472742) has the molecular formula C21H21FO5S and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one
PubChem CID21472742
Molecular FormulaC21H21FO5S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one
SMILESCC(C)OC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H21FO5S/c1-13(2)26-21(3)19(15-7-11-17(12-8-15)28(4,24)25)18(20(23)27-21)14-5-9-16(22)10-6-14/h5-13H,1-4H3
InChIKeyZKYGSXURZRZQTM-UHFFFAOYSA-N
XLogP3.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.84
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 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one?
The IUPAC name of 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one (CID 21472742) is 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one is CC(C)OC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one?
The InChIKey is ZKYGSXURZRZQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO5S/c1-13(2)26-21(3)19(15-7-11-17(12-8-15)28(4,24)25)18(20(23)27-21)14-5-9-16(22)10-6-14/h5-13H,1-4H3.
What are the key properties of 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one?
3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one has a molecular weight of 404.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propan-2-yloxyfuran-2-one is sourced from PubChem (CID 21472742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).