Basic information
- CAS
10078-46-3- Standard SMILES
COc1cc(C(=O)C=CN2CC=CC2)cc(OC)c1OC- InChIKey
QECAKYKTTYQVKX-UHFFFAOYSA-N- Molecular formula
- C16H19NO4
- Average molar mass
- 289.33 g/mol
- Monoisotopic mass
- 289.13140809
Names & identifiers
- Preferred name
- Roletamide
- IUPAC
- 3-(2,5-dihydropyrrol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
- English name
- Roletamide
- Molecular formula
- C16H19NO4
- Molecular weight
- 289.33
Names & synonyms
ROLETAMIDE10078-46-3M6VJV033PWRoletamida3-(2,5-dihydropyrrol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-oneCL 591123',4',5'-Trimethoxy-3-(3-pyrrolin-1-yl)acrylophenoneRoletamidum2-Propen-1-one, 3-(2,5-dihydro-1H-pyrrol-1-yl)-1-(3,4,5-trimethoxyphenyl)-CL-59112ROLETAMIDE [INN]Roletamide [USAN:INN]
Show more names
3-(2,5-Dihydro-1H-pyrrol-1-yl)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one
ROLETAMIDE [USAN]UNII-M6VJV033PWDTXSID40864204NS00124634Q272835681-(3,4,5-Trimethoxyphenyl)-3-(2,5-dihydro-1-pyrrolyl)propenon3-(2,5-Dihydro-1H-pyrrol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Database identifiers
- CAS
10078-46-3- PubChem CID
- 24909
- DTXSID
DTXSID40864204- ChEMBL
CHEMBL2105412- UNII
- M6VJV033PW
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 48 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 385
Experimental & physicochemical properties
LogP1.77
Physicochemical properties
- Melting point
- 134 · 134-135 °C
- Boiling point
- 438.3 · 438.3±45.0 °C(Predicted)
- Density
- 1.203 · 1.203±0.06 g/cm3(Predicted)
- pka
- 5.21 · 5.21±0.20(Predicted)
- FDA UNII
- 6 VJV033PW · M6VJV033PW
Chemistry & industry
Applications
UsesSedative-hypnotic.
Suppliers2 total
Lanospharma Laboratories Co.,Ltd13440048448 · [email protected]
Shanghai New Union Textra Import & Export Co., Ltd.[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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