Hoe 224; hoe 224A
Basic information
- CAS
65655-59-6- Standard SMILES
COc1ccc(CCNCC(O)COc2ccc(C(C)=CC#N)cc2)cc1OC- InChIKey
BMAJJBHGPUHERB-UHFFFAOYSA-N- Molecular formula
- C23H28N2O4
- Average molar mass
- 396.5 g/mol
- Monoisotopic mass
- 396.20490738
Names & identifiers
- Preferred name
- Hoe 224; hoe 224A
- IUPAC
- 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]but-2-enenitrile
- English name
- Pacrinolol
- Molecular formula
- C23H28N2O4
- Molecular weight
- 396.48
Names & synonyms
HOE 224; HOE 224Aorb1740560SCHEMBL7266361DTXSID608671763-[4-(3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-hydroxypropoxy)phenyl]but-2-enenitrileHOE-224Pacrinolol(-)-3-[4-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]amino]-2-hydroxypropoxy]phenyl]-2-butenenitrile2-Butenenitrile, 3-[4-[3-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropoxy]phenyl]-, (-)-
Database identifiers
- CAS
65655-59-6- PubChem CID
- 68860
- DTXSID
DTXSID60867176
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 83.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 536
Physicochemical properties
- Boiling point
- 606.72 · 606.720±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.136 · 1.136±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.818 · 13.818±0.20(predicted)
- FDA UNII
- 211 JZXQ · CHE211JZXQ
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Related reactions
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Compound notes
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