dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate

C23H24O9S — CID 10672241

IUPACdimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate
SMILESCOC(=O)C(CC(=O)c1ccc(OC)cc1)(CC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C23H24O9S/c1-30-17-9-5-15(6-10-17)19(24)13-23(21(26)31-2,22(27)32-3)14-20(25)16-7-11-18(12-8-16)33(4,28)29/h5-12H,13-14H2,1-4H3
InChIKeyXQNYTROJULGIRD-UHFFFAOYSA-N
MW476.50 g/mol
LogP2.28
Rot. Bonds10

About dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate

dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate (PubChem CID 10672241) has the molecular formula C23H24O9S and a molecular weight of 476.50 g/mol. Its IUPAC name is dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate
PubChem CID10672241
Molecular FormulaC23H24O9S
Molecular Weight476.50 g/mol
Exact Mass476.11
IUPAC Namedimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate
SMILESCOC(=O)C(CC(=O)c1ccc(OC)cc1)(CC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C23H24O9S/c1-30-17-9-5-15(6-10-17)19(24)13-23(21(26)31-2,22(27)32-3)14-20(25)16-7-11-18(12-8-16)33(4,28)29/h5-12H,13-14H2,1-4H3
InChIKeyXQNYTROJULGIRD-UHFFFAOYSA-N
XLogP2.28
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate with MolForge

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Related Compounds

dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate
CID 10601804
(4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate
CID 58981556
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
[2-(4-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670499
ethane;1-methoxy-4-(4-methylsulfonylphenyl)benzene
CID 178021932
3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 45436828
N-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 41139632
1-(4-methoxyphenyl)-2-(trifluoromethylsulfonyl)ethanone
CID 10085154
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-4-methylsulfonylbenzamide
CID 9429656
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582
N-[2-(4-methoxyphenyl)-2-oxoethyl]ethanesulfonamide
CID 58597503
3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59649435

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate (CID 10672241) is dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate is COC(=O)C(CC(=O)c1ccc(OC)cc1)(CC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate?
The InChIKey is XQNYTROJULGIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O9S/c1-30-17-9-5-15(6-10-17)19(24)13-23(21(26)31-2,22(27)32-3)14-20(25)16-7-11-18(12-8-16)33(4,28)29/h5-12H,13-14H2,1-4H3.
What are the key properties of dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate?
dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate has a molecular weight of 476.50 g/mol, XLogP of 2.28, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate is sourced from PubChem (CID 10672241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).