ethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate

C18H16F2O5S — CID 68790253

IUPACethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1F
InChIInChI=1S/C18H16F2O5S/c1-3-25-18(22)16(14-9-6-12(19)10-15(14)20)17(21)11-4-7-13(8-5-11)26(2,23)24/h4-10,16H,3H2,1-2H3
InChIKeyAKCOKSJNVYEIQP-UHFFFAOYSA-N
MW382.38 g/mol
LogP2.90
Rot. Bonds6

About ethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate

ethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate (PubChem CID 68790253) has the molecular formula C18H16F2O5S and a molecular weight of 382.38 g/mol. Its IUPAC name is ethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
PubChem CID68790253
Molecular FormulaC18H16F2O5S
Molecular Weight382.38 g/mol
Exact Mass382.07
IUPAC Nameethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1F
InChIInChI=1S/C18H16F2O5S/c1-3-25-18(22)16(14-9-6-12(19)10-15(14)20)17(21)11-4-7-13(8-5-11)26(2,23)24/h4-10,16H,3H2,1-2H3
InChIKeyAKCOKSJNVYEIQP-UHFFFAOYSA-N
XLogP2.90
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
MF-tricyclic
CID 127923
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
3-Benzoyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10156006
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
5-Ethoxy-3-(4-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472750
[2-(4-Fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168712
(2Z)-4-(Acetyloxy)-2-(3,4-difluorophenyl)-3-[4-(methanesulfonyl)phenyl]but-2-enoic acid
CID 22101944
trans-Dihydrorofecoxib
CID 44323766
(2-Fluorophenyl)methyl 4-methylsulfonylbenzoate
CID 2467717
3-(3-Fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
CID 9975893
4-(4-Fluoro-phenyl)-6-isopropyl-3-(4-methanesulfonyl-phenyl)-pyran-2-one
CID 11395056

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate (CID 68790253) is ethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate is CCOC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1F.
What is the InChIKey of ethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
The InChIKey is AKCOKSJNVYEIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O5S/c1-3-25-18(22)16(14-9-6-12(19)10-15(14)20)17(21)11-4-7-13(8-5-11)26(2,23)24/h4-10,16H,3H2,1-2H3.
What are the key properties of ethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
ethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate has a molecular weight of 382.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate is sourced from PubChem (CID 68790253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).