ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate

C21H22N2O6S2 — CID 170016927

IUPACethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate
SMILESCCOC(=O)CCOc1cc(C)c(OCCC(=O)OCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C21H22N2O6S2/c1-4-26-16(24)6-8-28-15-10-13(3)18(29-9-7-17(25)27-5-2)20-19(15)30-21(31-20)14(11-22)12-23/h10H,4-9H2,1-3H3
InChIKeyFJWLVSZQGZYMPL-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.12
Rot. Bonds10

About ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate

ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate (PubChem CID 170016927) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate
PubChem CID170016927
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Nameethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate
SMILESCCOC(=O)CCOc1cc(C)c(OCCC(=O)OCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C21H22N2O6S2/c1-4-26-16(24)6-8-28-15-10-13(3)18(29-9-7-17(25)27-5-2)20-19(15)30-21(31-20)14(11-22)12-23/h10H,4-9H2,1-3H3
InChIKeyFJWLVSZQGZYMPL-UHFFFAOYSA-N
XLogP4.12
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate
CID 167239986
2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate
CID 154953544
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-[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
ethyl 3-(2,6-dimethylphenoxy)propanoate
CID 43173798
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
ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180
methyl 2-[[5-tert-butyl-2-(dicyanomethylidene)-7-(2-oxobutoxy)-1,3-benzodithiol-4-yl]oxy]acetate
CID 170016495
ethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate
CID 135183567
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282
ethyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43365233
ethyl 3-(2,4,6-triiodophenoxy)propanoate
CID 43174164

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate?
The IUPAC name of ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate (CID 170016927) is ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate.
What is the SMILES notation for ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate?
The canonical SMILES for ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate is CCOC(=O)CCOc1cc(C)c(OCCC(=O)OCC)c2c1SC(=C(C#N)C#N)S2.
What is the InChIKey of ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate?
The InChIKey is FJWLVSZQGZYMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-4-26-16(24)6-8-28-15-10-13(3)18(29-9-7-17(25)27-5-2)20-19(15)30-21(31-20)14(11-22)12-23/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate?
ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate has a molecular weight of 462.55 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate is sourced from PubChem (CID 170016927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).