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

C36H36N2O18S2 — CID 154953629

IUPAC1-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
SMILESC=CC(=O)OCC(C)OC(=O)CCC(=O)OCCOC(=O)Oc1ccc(OC(=O)OCCOC(=O)CCC(=O)OC(C)COC(=O)C=C)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C36H36N2O18S2/c1-5-26(39)51-19-21(3)53-30(43)11-9-28(41)47-13-15-49-35(45)55-24-7-8-25(33-32(24)57-34(58-33)23(17-37)18-38)56-36(46)50-16-14-48-29(42)10-12-31(44)54-22(4)20-52-27(40)6-2/h5-8,21-22H,1-2,9-16,19-20H2,3-4H3
InChIKeyCUGCNUPNTLDIRD-UHFFFAOYSA-N
MW848.81 g/mol
LogP4.14
Rot. Bonds22

About 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

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 (PubChem CID 154953629) has the molecular formula C36H36N2O18S2 and a molecular weight of 848.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID154953629
Molecular FormulaC36H36N2O18S2
Molecular Weight848.81 g/mol
Exact Mass848.14
IUPAC Name1-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
SMILESC=CC(=O)OCC(C)OC(=O)CCC(=O)OCCOC(=O)Oc1ccc(OC(=O)OCCOC(=O)CCC(=O)OC(C)COC(=O)C=C)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C36H36N2O18S2/c1-5-26(39)51-19-21(3)53-30(43)11-9-28(41)47-13-15-49-35(45)55-24-7-8-25(33-32(24)57-34(58-33)23(17-37)18-38)56-36(46)50-16-14-48-29(42)10-12-31(44)54-22(4)20-52-27(40)6-2/h5-8,21-22H,1-2,9-16,19-20H2,3-4H3
InChIKeyCUGCNUPNTLDIRD-UHFFFAOYSA-N
XLogP4.14
TPSA276.44 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.81
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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
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
4-O-[2-(dicyanomethylidene)-5,6-dimethyl-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-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 121291065
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
[7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate
CID 88877163
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-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 140912147
2-[[7-(2-acetyloxyethoxy)-2-(dicyanomethylidene)-5-methyl-1,3-benzodithiol-4-yl]oxy]ethyl prop-2-enoate
CID 154953544
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-[(2E)-2-[cyano(isocyano)methylidene]-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-7-prop-2-enoyloxyheptanoyl)oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 164819921
[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 59171635

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCC(C)OC(=O)CCC(=O)OCCOC(=O)Oc1ccc(OC(=O)OCCOC(=O)CCC(=O)OC(C)COC(=O)C=C)c2c1SC(=C(C#N)C#N)S2.
What is the InChIKey of 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?
The InChIKey is CUGCNUPNTLDIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O18S2/c1-5-26(39)51-19-21(3)53-30(43)11-9-28(41)47-13-15-49-35(45)55-24-7-8-25(33-32(24)57-34(58-33)23(17-37)18-38)56-36(46)50-16-14-48-29(42)10-12-31(44)54-22(4)20-52-27(40)6-2/h5-8,21-22H,1-2,9-16,19-20H2,3-4H3.
What are the key properties of 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?
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 has a molecular weight of 848.81 g/mol, XLogP of 4.14, 22 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154953629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).