4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate

C34H36N2O12S2 — CID 154953633

IUPAC4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate
SMILESC=CC(=O)OCC(C)(C)COC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OCC(C)(C)COC(=O)C=C)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C34H36N2O12S2/c1-7-24(37)43-17-33(3,4)19-45-26(39)11-13-28(41)47-22-9-10-23(31-30(22)49-32(50-31)21(15-35)16-36)48-29(42)14-12-27(40)46-20-34(5,6)18-44-25(38)8-2/h7-10H,1-2,11-14,17-20H2,3-6H3
InChIKeyPENHTDYFXPQLIV-UHFFFAOYSA-N
MW728.80 g/mol
LogP5.11
Rot. Bonds18

About 4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate

4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate (PubChem CID 154953633) has the molecular formula C34H36N2O12S2 and a molecular weight of 728.80 g/mol. Its IUPAC name is 4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate.

Molecular Properties

Compound Name4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate
PubChem CID154953633
Molecular FormulaC34H36N2O12S2
Molecular Weight728.80 g/mol
Exact Mass728.17
IUPAC Name4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate
SMILESC=CC(=O)OCC(C)(C)COC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OCC(C)(C)COC(=O)C=C)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C34H36N2O12S2/c1-7-24(37)43-17-33(3,4)19-45-26(39)11-13-28(41)47-22-9-10-23(31-30(22)49-32(50-31)21(15-35)16-36)48-29(42)14-12-27(40)46-20-34(5,6)18-44-25(38)8-2/h7-10H,1-2,11-14,17-20H2,3-6H3
InChIKeyPENHTDYFXPQLIV-UHFFFAOYSA-N
XLogP5.11
TPSA205.38 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.80
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate with MolForge

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Related Compounds

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
4-O-[(2Z)-7-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) 1-O-[2-[4-(4-methylcyclohexanecarbonyl)oxyphenyl]ethyl] butanedioate
CID 165059239
[7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate
CID 88877163
4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 162697524
[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 59171635
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 138672931
4-O-[2-[1-cyano-2-(3-hydroxy-3-methylbutoxy)-2-oxoethylidene]-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 121291084
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
2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate
CID 154953544
4-O-[(2Z)-2-[cyano(isocyano)methylidene]-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-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 140710904

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate?
The IUPAC name of 4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate (CID 154953633) is 4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate.
What is the SMILES notation for 4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate?
The canonical SMILES for 4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate is C=CC(=O)OCC(C)(C)COC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OCC(C)(C)COC(=O)C=C)c2c1SC(=C(C#N)C#N)S2.
What is the InChIKey of 4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate?
The InChIKey is PENHTDYFXPQLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O12S2/c1-7-24(37)43-17-33(3,4)19-45-26(39)11-13-28(41)47-22-9-10-23(31-30(22)49-32(50-31)21(15-35)16-36)48-29(42)14-12-27(40)46-20-34(5,6)18-44-25(38)8-2/h7-10H,1-2,11-14,17-20H2,3-6H3.
What are the key properties of 4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate?
4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate has a molecular weight of 728.80 g/mol, XLogP of 5.11, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate is sourced from PubChem (CID 154953633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).