4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one

C25H21FO4S — CID 18386002

IUPAC4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(-c3cccc(F)c3)cc2)C1=O
InChIInChI=1S/C25H21FO4S/c1-25(2)24(27)22(23(30-25)18-11-13-21(14-12-18)31(3,28)29)17-9-7-16(8-10-17)19-5-4-6-20(26)15-19/h4-15H,1-3H3
InChIKeyABHFTQQXPWFCEI-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.14
Rot. Bonds4

About 4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one

4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 18386002) has the molecular formula C25H21FO4S and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID18386002
Molecular FormulaC25H21FO4S
Molecular Weight436.50 g/mol
Exact Mass436.11
IUPAC Name4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(-c3cccc(F)c3)cc2)C1=O
InChIInChI=1S/C25H21FO4S/c1-25(2)24(27)22(23(30-25)18-11-13-21(14-12-18)31(3,28)29)17-9-7-16(8-10-17)19-5-4-6-20(26)15-19/h4-15H,1-3H3
InChIKeyABHFTQQXPWFCEI-UHFFFAOYSA-N
XLogP5.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.14
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

5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one
CID 142769918
4-(3-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 11314765
4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385593
4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386117
2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one
CID 18386162
4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate
CID 144852186
4-(3-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)furan-3-one;4-(3-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfonylphenyl)furan-3-one
CID 158038502
2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385734
4-(5,5-dimethyl-4-oxo-2-phenylfuran-3-yl)benzenesulfonamide
CID 142769907
4-(furan-2-yl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 11739063
4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385917
4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386118

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 18386002) is 4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(-c3cccc(F)c3)cc2)C1=O.
What is the InChIKey of 4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is ABHFTQQXPWFCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FO4S/c1-25(2)24(27)22(23(30-25)18-11-13-21(14-12-18)31(3,28)29)17-9-7-16(8-10-17)19-5-4-6-20(26)15-19/h4-15H,1-3H3.
What are the key properties of 4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 436.50 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 18386002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).