ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate

C19H20O6S — CID 68791197

IUPACethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc(OC)c1
InChIInChI=1S/C19H20O6S/c1-4-25-19(21)17(14-6-5-7-15(12-14)24-2)18(20)13-8-10-16(11-9-13)26(3,22)23/h5-12,17H,4H2,1-3H3
InChIKeyHPIJDHWMLRGLGF-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.63
Rot. Bonds7

About ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate

ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate (PubChem CID 68791197) has the molecular formula C19H20O6S and a molecular weight of 376.43 g/mol. Its IUPAC name is ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
PubChem CID68791197
Molecular FormulaC19H20O6S
Molecular Weight376.43 g/mol
Exact Mass376.10
IUPAC Nameethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc(OC)c1
InChIInChI=1S/C19H20O6S/c1-4-25-19(21)17(14-6-5-7-15(12-14)24-2)18(20)13-8-10-16(11-9-13)26(3,22)23/h5-12,17H,4H2,1-3H3
InChIKeyHPIJDHWMLRGLGF-UHFFFAOYSA-N
XLogP2.63
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
CID 68794102
ethyl 2-(3-methoxyphenyl)-3-oxooctanoate
CID 54216163
2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid
CID 129239231
[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 41237601
ethyl 2-(3-methoxyphenoxy)-2-phenylacetate
CID 117065644
[2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670914
ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate
CID 59431181
2-(3-methoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 71423704
ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55876426
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
CID 139774449
ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
CID 10833035
2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid
CID 129239076

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate (CID 68791197) is ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate is CCOC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc(OC)c1.
What is the InChIKey of ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
The InChIKey is HPIJDHWMLRGLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6S/c1-4-25-19(21)17(14-6-5-7-15(12-14)24-2)18(20)13-8-10-16(11-9-13)26(3,22)23/h5-12,17H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate has a molecular weight of 376.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate is sourced from PubChem (CID 68791197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).