Diethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
Basic information
- CAS
431886-41-8- Standard SMILES
CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3ccc(OC)cc3)C2)C1c1ccsc1- InChIKey
LKCOLLWZSDNVNP-UHFFFAOYSA-N- Molecular formula
- C27H29NO6S
- Average molar mass
- 495.6 g/mol
- Monoisotopic mass
- 495.17155882
Names & identifiers
- Preferred name
- Diethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
- IUPAC
- diethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
- English name
- Diethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
- Molecular formula
- C27H29NO6S
- Molecular weight
- 495.59
Names & synonyms
DIETHYL 7-(4-METHOXYPHENYL)-2-METHYL-5-OXO-4-(3-THIENYL)-1,4,5,6,7,8-HEXAHYDRO-3,6-QUINOLINEDICARBOXYLATEChemDiv1_009620Oprea1_173950Oprea1_370837HMS614F06AKOS001639454AKOS022001978CCG-111690AB00115480-01SR-01000490354SR-01000490354-1diethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(thiophen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
Show more names
3,6-Quinolinedicarboxylic acid, 1,4,5,6,7,8-hexahydro-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(3-thienyl)-, 3,6-diethyl ester
Database identifiers
- CAS
431886-41-8- PubChem CID
- 2909710
- EC Number
- 135-163-8
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 903
Physicochemical properties
- Boiling point
- 634.062 · 634.062±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.294 · 1.294±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.07 · 11.070±0.70(predicted)
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Compound notes
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