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

C20H22O7S — CID 68794102

IUPACethyl 2-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22O7S/c1-5-27-20(22)18(14-8-11-16(25-2)17(12-14)26-3)19(21)13-6-9-15(10-7-13)28(4,23)24/h6-12,18H,5H2,1-4H3
InChIKeyCDHGIJSBKIZTET-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.64
Rot. Bonds8

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

ethyl 2-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate (PubChem CID 68794102) has the molecular formula C20H22O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
PubChem CID68794102
Molecular FormulaC20H22O7S
Molecular Weight406.46 g/mol
Exact Mass406.11
IUPAC Nameethyl 2-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22O7S/c1-5-27-20(22)18(14-8-11-16(25-2)17(12-14)26-3)19(21)13-6-9-15(10-7-13)28(4,23)24/h6-12,18H,5H2,1-4H3
InChIKeyCDHGIJSBKIZTET-UHFFFAOYSA-N
XLogP2.64
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
CID 68791197
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 2-(3,4-dimethoxybenzoyl)pentanoate
CID 83038880
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate
CID 60860322
ethyl (2R,3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propanoate
CID 99864693
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 139746749
ethyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61023762
ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate
CID 42656821
(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate
CID 8955135

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate (CID 68794102) is ethyl 2-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate is CCOC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
The InChIKey is CDHGIJSBKIZTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O7S/c1-5-27-20(22)18(14-8-11-16(25-2)17(12-14)26-3)19(21)13-6-9-15(10-7-13)28(4,23)24/h6-12,18H,5H2,1-4H3.
What are the key properties of ethyl 2-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
ethyl 2-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate has a molecular weight of 406.46 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate is sourced from PubChem (CID 68794102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).