2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one

C22H23FO5S — CID 18385595

IUPAC2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC)c(F)c2)C1=O
InChIInChI=1S/C22H23FO5S/c1-5-22(6-2)21(24)19(15-9-12-18(27-3)17(23)13-15)20(28-22)14-7-10-16(11-8-14)29(4,25)26/h7-13H,5-6H2,1-4H3
InChIKeyHCSRRLBVYHBUMS-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.26
Rot. Bonds6

About 2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one

2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 18385595) has the molecular formula C22H23FO5S and a molecular weight of 418.49 g/mol. Its IUPAC name is 2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID18385595
Molecular FormulaC22H23FO5S
Molecular Weight418.49 g/mol
Exact Mass418.13
IUPAC Name2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC)c(F)c2)C1=O
InChIInChI=1S/C22H23FO5S/c1-5-22(6-2)21(24)19(15-9-12-18(27-3)17(23)13-15)20(28-22)14-7-10-16(11-8-14)29(4,25)26/h7-13H,5-6H2,1-4H3
InChIKeyHCSRRLBVYHBUMS-UHFFFAOYSA-N
XLogP4.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one (CID 18385595) is 2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one is CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC)c(F)c2)C1=O.
What is the InChIKey of 2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is HCSRRLBVYHBUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO5S/c1-5-22(6-2)21(24)19(15-9-12-18(27-3)17(23)13-15)20(28-22)14-7-10-16(11-8-14)29(4,25)26/h7-13H,5-6H2,1-4H3.
What are the key properties of 2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one?
2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 418.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 18385595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).