[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C20H22O7S — CID 7628991

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H22O7S/c1-14-4-7-16(8-5-14)28(23,24)11-10-20(22)27-13-18(21)17-12-15(25-2)6-9-19(17)26-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyKBNFKLZOBNVMEE-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.60
Rot. Bonds9

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7628991) has the molecular formula C20H22O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7628991
Molecular FormulaC20H22O7S
Molecular Weight406.46 g/mol
Exact Mass406.11
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H22O7S/c1-14-4-7-16(8-5-14)28(23,24)11-10-20(22)27-13-18(21)17-12-15(25-2)6-9-19(17)26-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyKBNFKLZOBNVMEE-UHFFFAOYSA-N
XLogP2.60
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 3-(4-methoxyphenyl)sulfonylpropanoate
CID 19646576
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 30791844
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168599
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30792260
3-(2,5-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698323
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7628495
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7813464
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7628185
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2360410

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 7628991) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is COc1ccc(OC)c(C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is KBNFKLZOBNVMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O7S/c1-14-4-7-16(8-5-14)28(23,24)11-10-20(22)27-13-18(21)17-12-15(25-2)6-9-19(17)26-3/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 406.46 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7628991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).