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

C19H17FO5S — CID 21472747

IUPAC3-(4-fluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCOC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H17FO5S/c1-19(24-2)17(13-6-10-15(11-7-13)26(3,22)23)16(18(21)25-19)12-4-8-14(20)9-5-12/h4-11H,1-3H3
InChIKeyPBJWWPFSOCFQEE-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.06
Rot. Bonds4

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

3-(4-fluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 21472747) has the molecular formula C19H17FO5S and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID21472747
Molecular FormulaC19H17FO5S
Molecular Weight376.41 g/mol
Exact Mass376.08
IUPAC Name3-(4-fluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCOC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H17FO5S/c1-19(24-2)17(13-6-10-15(11-7-13)26(3,22)23)16(18(21)25-19)12-4-8-14(20)9-5-12/h4-11H,1-3H3
InChIKeyPBJWWPFSOCFQEE-UHFFFAOYSA-N
XLogP3.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 3-(4-fluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-(4-fluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 21472747) is 3-(4-fluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one is COC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is PBJWWPFSOCFQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO5S/c1-19(24-2)17(13-6-10-15(11-7-13)26(3,22)23)16(18(21)25-19)12-4-8-14(20)9-5-12/h4-11H,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-(4-fluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 376.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 21472747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).