4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one

C21H22O4S — CID 18386117

IUPAC4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1C
InChIInChI=1S/C21H22O4S/c1-13-6-7-16(12-14(13)2)18-19(25-21(3,4)20(18)22)15-8-10-17(11-9-15)26(5,23)24/h6-12H,1-5H3
InChIKeyUWPJBGBXELOFQL-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.95
Rot. Bonds3

About 4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one

4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 18386117) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID18386117
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC Name4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1C
InChIInChI=1S/C21H22O4S/c1-13-6-7-16(12-14(13)2)18-19(25-21(3,4)20(18)22)15-8-10-17(11-9-15)26(5,23)24/h6-12H,1-5H3
InChIKeyUWPJBGBXELOFQL-UHFFFAOYSA-N
XLogP3.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one
CID 18386162
4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385593
4-(3-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 11314765
4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386002
5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one
CID 142769918
4-(furan-2-yl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 11739063
4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385727
4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 142642921
2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385734
4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386118
4-(5,5-dimethyl-4-oxo-2-phenylfuran-3-yl)benzenesulfonamide
CID 142769907
4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide
CID 142769920

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 18386117) is 4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is UWPJBGBXELOFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4S/c1-13-6-7-16(12-14(13)2)18-19(25-21(3,4)20(18)22)15-8-10-17(11-9-15)26(5,23)24/h6-12H,1-5H3.
What are the key properties of 4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 370.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 18386117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).