3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propoxyfuran-2-one

C21H21FO5S — CID 21472745

IUPAC3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propoxyfuran-2-one
SMILESCCCOC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H21FO5S/c1-4-13-26-21(2)19(15-7-11-17(12-8-15)28(3,24)25)18(20(23)27-21)14-5-9-16(22)10-6-14/h5-12H,4,13H2,1-3H3
InChIKeyWPNPNEUFPXWPFD-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.84
Rot. Bonds6

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

3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propoxyfuran-2-one (PubChem CID 21472745) 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-propoxyfuran-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propoxyfuran-2-one
PubChem CID21472745
Molecular FormulaC21H21FO5S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propoxyfuran-2-one
SMILESCCCOC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H21FO5S/c1-4-13-26-21(2)19(15-7-11-17(12-8-15)28(3,24)25)18(20(23)27-21)14-5-9-16(22)10-6-14/h5-12H,4,13H2,1-3H3
InChIKeyWPNPNEUFPXWPFD-UHFFFAOYSA-N
XLogP3.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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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Related Compounds

3-(3,4-difluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 21472758
3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 16666105
4-[2,2-diethyl-4-(4-fluorophenyl)-5-oxofuran-3-yl]benzenesulfonamide
CID 23288242
5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one
CID 22002642
4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one
CID 10156493
4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one
CID 142097958
5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one
CID 20649820
5-ethyl-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 18788494
3-[[1-(fluoromethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 15542201
4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one
CID 18969779
(5Z)-3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-4-(4-methylsulfonylphenyl)furan-2-one
CID 71740818
4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
CID 10337615

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propoxyfuran-2-one?
The IUPAC name of 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propoxyfuran-2-one (CID 21472745) is 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propoxyfuran-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propoxyfuran-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propoxyfuran-2-one is CCCOC1(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-propoxyfuran-2-one?
The InChIKey is WPNPNEUFPXWPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO5S/c1-4-13-26-21(2)19(15-7-11-17(12-8-15)28(3,24)25)18(20(23)27-21)14-5-9-16(22)10-6-14/h5-12H,4,13H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propoxyfuran-2-one?
3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propoxyfuran-2-one has a molecular weight of 404.46 g/mol, XLogP of 3.84, 6 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-propoxyfuran-2-one is sourced from PubChem (CID 21472745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).