Basic information
- CAS
5767-61-3- Standard SMILES
CC1=C(C(=O)OCCc2ccccc2)C(c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1- InChIKey
NCVKOWLYHXVRQM-UHFFFAOYSA-N- Molecular formula
- C28H29NO5
- Average molar mass
- 459.5 g/mol
- Monoisotopic mass
- 459.20457303
Names & identifiers
- Preferred name
- 2-Phenylethyl 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
- IUPAC
- 2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Names & synonyms
5767-61-3AG-690/128689522-phenylethyl 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylateCBMicro_032306MixCom6_001970Oprea1_122814Oprea1_4446142-Phenylethyl 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylateDTXSID703866212-PHENYLETHYL 4-(2H-1,3-BENZODIOXOL-5-YL)-2,7,7-TRIMETHYL-5-OXO-1,4,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXYLATECCG-15962STK376642
Show more names
AKOS000657400AKOS021987497BIM-0032265.P001EU-0069885ST50005821SR-01000417859SR-01000417859-12-phenylethyl 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
Database identifiers
- CAS
5767-61-3- PubChem CID
- 2867366
- DTXSID
DTXSID70386621
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 73.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 881
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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