dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate

C23H23ClO9S — CID 10601804

IUPACdimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate
SMILESCOC(=O)C(CC(=O)c1ccc(S(C)(=O)=O)cc1)(CC(=O)c1ccc(OC)c(Cl)c1)C(=O)OC
InChIInChI=1S/C23H23ClO9S/c1-31-20-10-7-15(11-17(20)24)19(26)13-23(21(27)32-2,22(28)33-3)12-18(25)14-5-8-16(9-6-14)34(4,29)30/h5-11H,12-13H2,1-4H3
InChIKeyJOGJBSROVOEGSF-UHFFFAOYSA-N
MW510.95 g/mol
LogP2.93
Rot. Bonds10

About dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate

dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate (PubChem CID 10601804) has the molecular formula C23H23ClO9S and a molecular weight of 510.95 g/mol. Its IUPAC name is dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate
PubChem CID10601804
Molecular FormulaC23H23ClO9S
Molecular Weight510.95 g/mol
Exact Mass510.08
IUPAC Namedimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate
SMILESCOC(=O)C(CC(=O)c1ccc(S(C)(=O)=O)cc1)(CC(=O)c1ccc(OC)c(Cl)c1)C(=O)OC
InChIInChI=1S/C23H23ClO9S/c1-31-20-10-7-15(11-17(20)24)19(26)13-23(21(27)32-2,22(28)33-3)12-18(25)14-5-8-16(9-6-14)34(4,29)30/h5-11H,12-13H2,1-4H3
InChIKeyJOGJBSROVOEGSF-UHFFFAOYSA-N
XLogP2.93
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.95
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate
CID 10672241
dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate
CID 101192574
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
CID 10422570
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone
CID 110827577
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
2-(3-chloro-4-methoxyanilino)-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110823882
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857
3-chloro-N-[4-(diethylsulfamoyl)phenyl]-4-methoxybenzamide
CID 100560021
1-(3-chloro-4-methoxyphenyl)-2-phenylethanone
CID 18756159
(3-bromo-4-methoxyphenyl)-(4-methylsulfonylphenyl)methanone
CID 43339877

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate (CID 10601804) is dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate is COC(=O)C(CC(=O)c1ccc(S(C)(=O)=O)cc1)(CC(=O)c1ccc(OC)c(Cl)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate?
The InChIKey is JOGJBSROVOEGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO9S/c1-31-20-10-7-15(11-17(20)24)19(26)13-23(21(27)32-2,22(28)33-3)12-18(25)14-5-8-16(9-6-14)34(4,29)30/h5-11H,12-13H2,1-4H3.
What are the key properties of dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate?
dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate has a molecular weight of 510.95 g/mol, XLogP of 2.93, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate is sourced from PubChem (CID 10601804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).