[[4-[Cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] benzoate
Basic information
- CAS
745-58-4- Standard SMILES
N#CC(=C1C=CC(=NOC(=O)c2ccccc2)C=C1)c1ccccc1- InChIKey
CAIPJWCAKXRAFR-UHFFFAOYSA-N- Molecular formula
- C21H14N2O2
- Average molar mass
- 326.3 g/mol
- Monoisotopic mass
- 326.10552769
Names & identifiers
- Preferred name
- [[4-[Cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] benzoate
- IUPAC
- [[4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] benzoate
- English name
- [[4-(cyano-phenyl-methylidene)-1-cyclohexa-2,5-dienylidene]amino] benz oate
- Molecular formula
- C21H14N2O2
- Molecular weight
- 326.35
Names & synonyms
745-58-4[[4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] benzoateNSC405905DTXSID30324160NSC-405905(2Z)-{(4Z)-4-[(Benzoyloxy)imino]cyclohexa-2,5-dien-1-ylidene}(phenyl)acetonitrile[[4-(cyano-phenyl-methylidene)-1-cyclohexa-2,5-dienylidene]amino] benz oate
Database identifiers
- CAS
745-58-4- PubChem CID
- 347300
- DTXSID
DTXSID30324160
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 62.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 645
Physicochemical properties
- Melting point
- 186 · 186-187 °C (decomp)
- Boiling point
- 483.428 · 483.428±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.124 · 1.124±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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