Basic information
- CAS
353271-48-4- Standard SMILES
COc1ccc(C2C(C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=CC3C2(C#N)C#N)cc1OC- InChIKey
UABNNDYJUIQZQZ-UHFFFAOYSA-N- Molecular formula
- C29H22ClN3O3
- Average molar mass
- 496 g/mol
- Monoisotopic mass
- 495.1349693
Names & identifiers
- Preferred name
- 1-(4-chlorobenzoyl)-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
- IUPAC
- 1-(4-chlorobenzoyl)-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
- English name
- QUINOLIN DERIVATIVE
- Molecular formula
- C29H22ClN3O3
- Molecular weight
- 495.96
Names & synonyms
Quinolin derivative353271-48-41-(4-chlorobenzoyl)-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile1-(4-chlorobenzoyl)-2-(3,4-dimethoxyphenyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrileChemDiv1_019657Oprea1_856697SCHEMBL3279567HMS642N11DTXSID00398151AKOS001620354EU-0068099SR-01000400277
Show more names
Pyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile, 1-(4-chlorobenzoyl)-2-(3,4-dimethoxyphenyl)-1,2-dihydro-
SR-01000400277-11-(4-CHLOROBENZOYL)-2-(3,4-DIMETHOXYPHENYL)-1H,2H,3H,3AH-PYRROLO[1,2-A]QUINOLINE-3,3-DICARBONITRILE
Database identifiers
- CAS
353271-48-4- PubChem CID
- 3945503
- DTXSID
DTXSID00398151
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 86.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 941
Physicochemical properties
- Boiling point
- 727.7 · 727.7±60.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- -1.87 · -1.87±0.70(Predicted)
Chemistry & industry
Suppliers1 total
SINOVA[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…