diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate

C21H28O7S — CID 135073653

IUPACdiethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(C/C=C\COC(=O)OC)(Cc1ccc(SC)cc1)C(=O)OCC
InChIInChI=1S/C21H28O7S/c1-5-26-18(22)21(19(23)27-6-2,13-7-8-14-28-20(24)25-3)15-16-9-11-17(29-4)12-10-16/h7-12H,5-6,13-15H2,1-4H3/b8-7-
InChIKeyVUOIFGFJTCDJPF-FPLPWBNLSA-N
MW424.52 g/mol
LogP3.79
Rot. Bonds11

About diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate

diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate (PubChem CID 135073653) has the molecular formula C21H28O7S and a molecular weight of 424.52 g/mol. Its IUPAC name is diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate
PubChem CID135073653
Molecular FormulaC21H28O7S
Molecular Weight424.52 g/mol
Exact Mass424.16
IUPAC Namediethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(C/C=C\COC(=O)OC)(Cc1ccc(SC)cc1)C(=O)OCC
InChIInChI=1S/C21H28O7S/c1-5-26-18(22)21(19(23)27-6-2,13-7-8-14-28-20(24)25-3)15-16-9-11-17(29-4)12-10-16/h7-12H,5-6,13-15H2,1-4H3/b8-7-
InChIKeyVUOIFGFJTCDJPF-FPLPWBNLSA-N
XLogP3.79
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedioate
CID 69877544
diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate
CID 10024801
2,2-Dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione
CID 25212924
diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylphenyl)methyl]propanedioate
CID 135074885
diethyl 2-benzyl-2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate
CID 135075223
Dimethyl-2-[4-(methylthio)phenyl]cyclopropane-1,1-dicarboxylate
CID 166175090
Ethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate
CID 10782925
Diethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate
CID 11087760
Ethyl 2-(4-t-Butylphenylthio)octanoate
CID 14995385
Dibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate
CID 21265698
2,2-Dimethyl-5-[(4-methylsulfanylphenyl)methyl]-1,3-dioxane-4,6-dione
CID 25258557
2-Ethyl-2-[1-(4-methylsulfanylphenyl)ethoxycarbonyl]butanoic acid
CID 53650452

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate (CID 135073653) is diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate is CCOC(=O)C(C/C=C\COC(=O)OC)(Cc1ccc(SC)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate?
The InChIKey is VUOIFGFJTCDJPF-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H28O7S/c1-5-26-18(22)21(19(23)27-6-2,13-7-8-14-28-20(24)25-3)15-16-9-11-17(29-4)12-10-16/h7-12H,5-6,13-15H2,1-4H3/b8-7-.
What are the key properties of diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate?
diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate has a molecular weight of 424.52 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate is sourced from PubChem (CID 135073653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).