2-[(E)-(3-oxo-6,7,8,9-tetrahydro-3H-imidazo[1,2-a]azepin-2(5H)-ylidene)methyl]phenyl benzoate
Basic information
- CAS
328021-20-1- Standard SMILES
O=C(Oc1ccccc1/C=C1/N=C2CCCCCN2C1=O)c1ccccc1- InChIKey
OXIFWHHTHCEFLF-OBGWFSINSA-N- Molecular formula
- C22H20N2O3
- Average molar mass
- 360.4 g/mol
- Monoisotopic mass
- 360.1473925
Names & identifiers
- Preferred name
- 2-[(E)-(3-oxo-6,7,8,9-tetrahydro-3H-imidazo[1,2-a]azepin-2(5H)-ylidene)methyl]phenyl benzoate
- IUPAC
- [2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] benzoate
- English name
- 2((3-Oxo-6,7,8,9-tetrahydro-3H-imidazo(1,2-a)azepin-2(5H)-ylidene)Me)Ph benzoate
- Molecular formula
- C22H20N2O3
- Molecular weight
- 360.41
Names & synonyms
STL112243AKOS002238135ST501132152((3-OXO-6,7,8,9-TETRAHYDRO-3H-IMIDAZO(1,2-A)AZEPIN-2(5H)-YLIDENE)ME)PH BENZOATE2-[(3-oxo-5H,6H,7H,8H,9H-1,3-diazolino[1,2-a]azaperhydroepin-2-ylidene)methyl] phenyl benzoate2-[(E)-(3-oxo-6,7,8,9-tetrahydro-3H-imidazo[1,2-a]azepin-2(5H)-ylidene)methyl]phenyl benzoate3H-Imidazo[1,2-a]azepin-3-one, 2-[[2-(benzoyloxy)phenyl]methylene]-2,5,6,7,8,9-hexahydro-
Database identifiers
- CAS
328021-20-1- PubChem CID
- 2064064
- EC Number
- 121-163-5
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 633
Physicochemical properties
- Boiling point
- 563.292 · 563.292±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.247 · 1.247±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.381 · 1.381±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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