2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate

C20H18N2O6S2 — CID 154953544

IUPAC2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1c(C)cc(OCCOC(C)=O)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C20H18N2O6S2/c1-4-16(24)27-7-8-28-17-12(2)9-15(26-6-5-25-13(3)23)18-19(17)30-20(29-18)14(10-21)11-22/h4,9H,1,5-8H2,2-3H3
InChIKeyGVVGFXUYCGZIMP-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.50
Rot. Bonds9

About 2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate

2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate (PubChem CID 154953544) has the molecular formula C20H18N2O6S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate
PubChem CID154953544
Molecular FormulaC20H18N2O6S2
Molecular Weight446.51 g/mol
Exact Mass446.06
IUPAC Name2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1c(C)cc(OCCOC(C)=O)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C20H18N2O6S2/c1-4-16(24)27-7-8-28-17-12(2)9-15(26-6-5-25-13(3)23)18-19(17)30-20(29-18)14(10-21)11-22/h4,9H,1,5-8H2,2-3H3
InChIKeyGVVGFXUYCGZIMP-UHFFFAOYSA-N
XLogP3.50
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate
CID 170016927
3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate
CID 167239986
4-O-[2-(dicyanomethylidene)-5-ethoxy-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 121291039
4-O-[2-(dicyanomethylidene)-5-methyl-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 121291087
4-prop-2-enoyloxybutyl 4-[4-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate
CID 158087060
1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 166506068
[2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate
CID 168852408
2-(2,4-dimethylphenoxy)ethyl prop-2-enoate
CID 58160672
2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate
CID 126731074
4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate
CID 176804746
1-O-[2-[[2-(dicyanomethylidene)-4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethoxycarbonyloxy]-1,3-benzodithiol-7-yl]oxycarbonyloxy]ethyl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate
CID 154953629
2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate
CID 176804742

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate?
The IUPAC name of 2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate (CID 154953544) is 2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1c(C)cc(OCCOC(C)=O)c2c1SC(=C(C#N)C#N)S2.
What is the InChIKey of 2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate?
The InChIKey is GVVGFXUYCGZIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S2/c1-4-16(24)27-7-8-28-17-12(2)9-15(26-6-5-25-13(3)23)18-19(17)30-20(29-18)14(10-21)11-22/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate?
2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate has a molecular weight of 446.51 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate is sourced from PubChem (CID 154953544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).