Basic information
- CAS
494195-36-7- Standard SMILES
COc1ccc(C2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)C3c2cccc(O)c2)cc1OC- InChIKey
PGRZWVUEUDIJGO-UHFFFAOYSA-N- Molecular formula
- C30H35NO7
- Average molar mass
- 521.6 g/mol
- Monoisotopic mass
- 521.24135246
Names & identifiers
- Preferred name
- 2-Isopropoxyethyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
- IUPAC
- 2-propan-2-yloxyethyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
- English name
- 2-isopropoxyethyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
- Molecular formula
- C30H35NO7
- Molecular weight
- 521.6
Names & synonyms
2-isopropoxyethyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylateSCHEMBL5340531AKOS000509298AKOS0243031012-propan-2-yloxyethyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylateST50013028AG-690/407539772-(methylethoxy)ethyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-o xo-1,4,6,7,8-pentahydroquinoline-3-carboxylate3-Quinolinecarboxylic acid, 7-(3,4-dimethoxyphenyl)-1,4,5,6,7,8-hexahydro-4-(3-hydroxyphenyl)-2-methyl-5-oxo-, 2-(1-methylethoxy)ethyl ester
Database identifiers
- CAS
494195-36-7- PubChem CID
- 3141233
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 926
Physicochemical properties
- Boiling point
- 672.3 · 672.3±55.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 9.67 · 9.67±0.10(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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