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

C21H21FO5S — CID 18385720

IUPAC2-ethyl-4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC)c(F)c2)C1=O
InChIInChI=1S/C21H21FO5S/c1-5-21(2)20(23)18(14-8-11-17(26-3)16(22)12-14)19(27-21)13-6-9-15(10-7-13)28(4,24)25/h6-12H,5H2,1-4H3
InChIKeyBVMGBCPRPCBEGA-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.87
Rot. Bonds5

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

2-ethyl-4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 18385720) has the molecular formula C21H21FO5S and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name2-ethyl-4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID18385720
Molecular FormulaC21H21FO5S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name2-ethyl-4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC)c(F)c2)C1=O
InChIInChI=1S/C21H21FO5S/c1-5-21(2)20(23)18(14-8-11-17(26-3)16(22)12-14)19(27-21)13-6-9-15(10-7-13)28(4,24)25/h6-12H,5H2,1-4H3
InChIKeyBVMGBCPRPCBEGA-UHFFFAOYSA-N
XLogP3.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.87
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-ethyl-4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 18385720) is 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one is CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC)c(F)c2)C1=O.
What is the InChIKey of 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is BVMGBCPRPCBEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO5S/c1-5-21(2)20(23)18(14-8-11-17(26-3)16(22)12-14)19(27-21)13-6-9-15(10-7-13)28(4,24)25/h6-12H,5H2,1-4H3.
What are the key properties of 2-ethyl-4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
2-ethyl-4-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 404.46 g/mol, XLogP of 3.87, 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-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 18385720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).