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

C25H22O4S — CID 18386100

IUPAC2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(4-phenylphenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C25H22O4S/c1-25(2)24(26)22(19-11-9-18(10-12-19)17-7-5-4-6-8-17)23(29-25)20-13-15-21(16-14-20)30(3,27)28/h4-16H,1-3H3
InChIKeyVFFGNJMIULZLDA-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.00
Rot. Bonds4

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

2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(4-phenylphenyl)furan-3-one (PubChem CID 18386100) has the molecular formula C25H22O4S and a molecular weight of 418.51 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(4-phenylphenyl)furan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(4-phenylphenyl)furan-3-one
PubChem CID18386100
Molecular FormulaC25H22O4S
Molecular Weight418.51 g/mol
Exact Mass418.12
IUPAC Name2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(4-phenylphenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C25H22O4S/c1-25(2)24(26)22(19-11-9-18(10-12-19)17-7-5-4-6-8-17)23(29-25)20-13-15-21(16-14-20)30(3,27)28/h4-16H,1-3H3
InChIKeyVFFGNJMIULZLDA-UHFFFAOYSA-N
XLogP5.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.00
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

Polmacoxib
CID 9841854
4-(3,5-difluorophenyl)-2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 9864551
(4-(Methylsulfonyl)phenyl)-2-phenoxycyclopent-2-enone
CID 10758665
3-(4-Methanesulfonyl-phenyl)-6-methyl-4-phenyl-pyran-2-one
CID 11175192
6-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11281569
3-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-4-phenyl-pyran-2-one
CID 11476420
6-Isopropyl-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11485473
3-(4-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 9841715
2-(4-Methanesulfonyl-phenyl)-6-methyl-3-p-tolyl-pyran-4-one
CID 9863426
2,2-Dimethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one
CID 9884461
2-(4-Methanesulfonyl-phenyl)-6-methyl-3-phenyl-pyran-4-one
CID 9927909
3-(3-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 9928728

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(4-phenylphenyl)furan-3-one?
The IUPAC name of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(4-phenylphenyl)furan-3-one (CID 18386100) is 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(4-phenylphenyl)furan-3-one.
What is the SMILES notation for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(4-phenylphenyl)furan-3-one?
The canonical SMILES for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(4-phenylphenyl)furan-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(4-phenylphenyl)furan-3-one?
The InChIKey is VFFGNJMIULZLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4S/c1-25(2)24(26)22(19-11-9-18(10-12-19)17-7-5-4-6-8-17)23(29-25)20-13-15-21(16-14-20)30(3,27)28/h4-16H,1-3H3.
What are the key properties of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(4-phenylphenyl)furan-3-one?
2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(4-phenylphenyl)furan-3-one has a molecular weight of 418.51 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(4-phenylphenyl)furan-3-one is sourced from PubChem (CID 18386100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).