Ethyl 4-(3-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

HCID 2854615

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Basic information

CAS: 5602-52-8
Standard SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(I)c1
InChIKey: OWMYQDAEUKENDY-UHFFFAOYSA-N
Molecular formula: C21H24INO3
Average molar mass: 465.3 g/mol
Monoisotopic mass: 465.08009

Names & identifiers

Preferred name: Ethyl 4-(3-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
IUPAC: ethyl 4-(3-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

Names & synonyms

5602-52-8ethyl 4-(3-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylateOprea1_481518DTXSID60971404STK364277AKOS001484949AKOS021984902ethyl 4-(3-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylateSR-01000403592SR-01000403592-1ethyl 4-(3-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

Database identifiers

CAS: 5602-52-8
PubChem CID: 2854615
DTXSID: DTXSID60971404

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 55.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 26
Formal charge: 0
Complexity: 677

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