Basic information
- CAS
489400-49-9- Standard SMILES
COc1cccc(C(=O)Oc2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)c1- InChIKey
SLTBMMZTCUCZOM-UHFFFAOYSA-N- Molecular formula
- C25H21NO5
- Average molar mass
- 415.4 g/mol
Names & identifiers
- Preferred name
- 4-(1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)phenyl 3-methoxybenzoate
- IUPAC
- [4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] 3-methoxybenzoate
- English name
- 4-(3,5-dioxo-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-en-4-yl)phenyl 3-methoxybenzoate
- Molecular formula
- C25H21NO5
- Molecular weight
- 415.44
Names & synonyms
4-(1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)phenyl 3-methoxybenzoate489400-49-9AK-918/40871679STL338206AKOS003804266[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] 3-methoxybenzoate4-(3,5-dioxo-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-en-4-yl)phenyl 3-methoxybenzoate4-(1,3-dioxo-3,3a,4,4a,5,5a,6,6a-octahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)phenyl 3-methoxybenzoateBenzoic acid, 3-methoxy-, 4-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop[f]isoindol-2(1H)-yl)phenyl ester
Database identifiers
- CAS
489400-49-9
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 72.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 779
Physicochemical properties
- Boiling point
- 674.5 · 674.5±55.0 °C(Predicted)
- Density
- 1.362 · 1.362±0.06 g/cm3(Predicted)
- pka
- -11.77 · -11.77±0.20(Predicted)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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