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

C21H22O5S — CID 11406538

IUPAC2-ethyl-4-(3-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(OC)c2)C1=O
InChIInChI=1S/C21H22O5S/c1-5-21(2)20(22)18(15-7-6-8-16(13-15)25-3)19(26-21)14-9-11-17(12-10-14)27(4,23)24/h6-13H,5H2,1-4H3
InChIKeyOSQCXTOSKLHROW-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.73
Rot. Bonds5

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

2-ethyl-4-(3-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 11406538) has the molecular formula C21H22O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-ethyl-4-(3-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name2-ethyl-4-(3-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID11406538
Molecular FormulaC21H22O5S
Molecular Weight386.47 g/mol
Exact Mass386.12
IUPAC Name2-ethyl-4-(3-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(OC)c2)C1=O
InChIInChI=1S/C21H22O5S/c1-5-21(2)20(22)18(15-7-6-8-16(13-15)25-3)19(26-21)14-9-11-17(12-10-14)27(4,23)24/h6-13H,5H2,1-4H3
InChIKeyOSQCXTOSKLHROW-UHFFFAOYSA-N
XLogP3.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-(3-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-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 2-ethyl-4-(3-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 2-ethyl-4-(3-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 11406538) is 2-ethyl-4-(3-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 2-ethyl-4-(3-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 2-ethyl-4-(3-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one is CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(OC)c2)C1=O.
What is the InChIKey of 2-ethyl-4-(3-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is OSQCXTOSKLHROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5S/c1-5-21(2)20(22)18(15-7-6-8-16(13-15)25-3)19(26-21)14-9-11-17(12-10-14)27(4,23)24/h6-13H,5H2,1-4H3.
What are the key properties of 2-ethyl-4-(3-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
2-ethyl-4-(3-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 386.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 11406538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).