ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate

C19H19FO5S — CID 18629180

IUPACethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate
SMILESCCOC(=O)CC(C(=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H19FO5S/c1-3-25-18(21)12-17(19(22)14-4-8-15(20)9-5-14)13-6-10-16(11-7-13)26(2,23)24/h4-11,17H,3,12H2,1-2H3
InChIKeyRBAKFEVTDNXMOR-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.15
Rot. Bonds7

About ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate

ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate (PubChem CID 18629180) has the molecular formula C19H19FO5S and a molecular weight of 378.42 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate
PubChem CID18629180
Molecular FormulaC19H19FO5S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Nameethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate
SMILESCCOC(=O)CC(C(=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H19FO5S/c1-3-25-18(21)12-17(19(22)14-4-8-15(20)9-5-14)13-6-10-16(11-7-13)26(2,23)24/h4-11,17H,3,12H2,1-2H3
InChIKeyRBAKFEVTDNXMOR-UHFFFAOYSA-N
XLogP3.15
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-(Methylsulfonyl)phenyl)-4-oxobutanoic acid
CID 603015
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168563
2-(3,4-Dimethylphenyl)-2-oxoethyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1739578
[2-(4-Fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168712
trans-Dihydrorofecoxib
CID 44323766
3-(3-Fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
CID 9975893
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495945
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
Dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5h)-furanone
CID 129730596
Ethyl 2-fluoro-2-(4-methylphenyl)sulfonyl-3-oxo-3-phenylpropanoate
CID 176438585
2-[4-(Methanesulfonyl)phenyl]-2-oxoethyl phenylacetate
CID 15549911
Dihydro-Rofecoxib
CID 74994976

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate (CID 18629180) is ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate is CCOC(=O)CC(C(=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate?
The InChIKey is RBAKFEVTDNXMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO5S/c1-3-25-18(21)12-17(19(22)14-4-8-15(20)9-5-14)13-6-10-16(11-7-13)26(2,23)24/h4-11,17H,3,12H2,1-2H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate?
ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate has a molecular weight of 378.42 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate is sourced from PubChem (CID 18629180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).