[4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate

C28H16N2O8S2 — CID 58445491

IUPAC[4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)c3ccc(OC(C)=O)cc3)ccc(OC(=O)c3ccc(OC(C)=O)cc3)c2S1
InChIInChI=1S/C28H16N2O8S2/c1-15(31)35-19-8-4-17(5-9-19)26(33)37-22-12-13-23(25-24(22)39-28(40-25)21(14-29)30-3)38-27(34)18-6-10-20(11-7-18)36-16(2)32/h4-13H,1-2H3
InChIKeySKCQKIWAYMZJBU-UHFFFAOYSA-N
MW572.58 g/mol
LogP5.79
Rot. Bonds6

About [4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate

[4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate (PubChem CID 58445491) has the molecular formula C28H16N2O8S2 and a molecular weight of 572.58 g/mol. Its IUPAC name is [4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate.

Molecular Properties

Compound Name[4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate
PubChem CID58445491
Molecular FormulaC28H16N2O8S2
Molecular Weight572.58 g/mol
Exact Mass572.03
IUPAC Name[4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)c3ccc(OC(C)=O)cc3)ccc(OC(=O)c3ccc(OC(C)=O)cc3)c2S1
InChIInChI=1S/C28H16N2O8S2/c1-15(31)35-19-8-4-17(5-9-19)26(33)37-22-12-13-23(25-24(22)39-28(40-25)21(14-29)30-3)38-27(34)18-6-10-20(11-7-18)36-16(2)32/h4-13H,1-2H3
InChIKeySKCQKIWAYMZJBU-UHFFFAOYSA-N
XLogP5.79
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate
CID 58445476
[2-[cyano(isocyano)methylidene]-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-[(5-ethenoxy-5-oxopentyl)peroxymethoxy]benzoate
CID 76593646
(4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate
CID 23052093
bis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate
CID 158275581
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
[(2Z)-2-[cyano(isocyano)methylidene]-7-(2,5-dimethyl-1,3-dioxane-5-carbonyl)oxy-1,3-benzodithiol-4-yl] 2,5-dimethyl-1,3-dioxane-2-carboxylate
CID 59501830
ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate
CID 155644180
[(2Z)-2-[1-cyano-2-(2-methylpropoxy)-2-oxoethylidene]-7-methoxy-1,3-benzodithiol-4-yl] 4-hydroxybenzoate
CID 145123257
[(2Z)-5-tert-butyl-4-[4-[4-[[(2E)-5-tert-butyl-2-[cyano(isocyano)methylidene]-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 176846271
4-O-[(2E)-2-[cyano(isocyano)methylidene]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 155644107
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
[7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate
CID 88877163

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate?
The IUPAC name of [4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate (CID 58445491) is [4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate.
What is the SMILES notation for [4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate?
The canonical SMILES for [4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate is [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)c3ccc(OC(C)=O)cc3)ccc(OC(=O)c3ccc(OC(C)=O)cc3)c2S1.
What is the InChIKey of [4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate?
The InChIKey is SKCQKIWAYMZJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2O8S2/c1-15(31)35-19-8-4-17(5-9-19)26(33)37-22-12-13-23(25-24(22)39-28(40-25)21(14-29)30-3)38-27(34)18-6-10-20(11-7-18)36-16(2)32/h4-13H,1-2H3.
What are the key properties of [4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate?
[4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate has a molecular weight of 572.58 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate is sourced from PubChem (CID 58445491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).