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

C20H19FO4S — CID 11303344

IUPAC2-ethyl-4-(2-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2F)C1=O
InChIInChI=1S/C20H19FO4S/c1-4-20(2)19(22)17(15-7-5-6-8-16(15)21)18(25-20)13-9-11-14(12-10-13)26(3,23)24/h5-12H,4H2,1-3H3
InChIKeyPRMDHYGDRGQBII-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.87
Rot. Bonds4

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

2-ethyl-4-(2-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 11303344) has the molecular formula C20H19FO4S and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-ethyl-4-(2-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name2-ethyl-4-(2-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID11303344
Molecular FormulaC20H19FO4S
Molecular Weight374.43 g/mol
Exact Mass374.10
IUPAC Name2-ethyl-4-(2-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2F)C1=O
InChIInChI=1S/C20H19FO4S/c1-4-20(2)19(22)17(15-7-5-6-8-16(15)21)18(25-20)13-9-11-14(12-10-13)26(3,23)24/h5-12H,4H2,1-3H3
InChIKeyPRMDHYGDRGQBII-UHFFFAOYSA-N
XLogP3.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.87
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 2-ethyl-4-(2-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 2-ethyl-4-(2-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 11303344) is 2-ethyl-4-(2-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 2-ethyl-4-(2-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 2-ethyl-4-(2-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one is CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2F)C1=O.
What is the InChIKey of 2-ethyl-4-(2-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is PRMDHYGDRGQBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO4S/c1-4-20(2)19(22)17(15-7-5-6-8-16(15)21)18(25-20)13-9-11-14(12-10-13)26(3,23)24/h5-12H,4H2,1-3H3.
What are the key properties of 2-ethyl-4-(2-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
2-ethyl-4-(2-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 374.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 11303344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).