phenethyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxidanylidene-3,4,6,8-tetrahydroquinoline-3-carboxylate

Systemtic Name: phenethyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxidanylidene-3,4,6,8-tetrahydroquinoline-3-carboxylate Openeye Name: phenethyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate CAS Name: (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylic acid phenethyl ester IUPAC Name: phenethyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate Traditional Name: (4S)-4-(4-bromophenyl)-5-keto-2,7,7-trimethyl-3,4,6,8-tetrahydroquinoline-3-carboxylic acid phenethyl ester Formula: C27H28BrNO3 MolecularWeight: 494.42012

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(C(C1C(=O)OCCC3=CC=CC=C3)C4=CC=C(C=C4)Br)C(=O)CC(C2)(C)C

Isomeric SMILES

CC1=NC2=C([C@@H](C1C(=O)OCCC3=CC=CC=C3)C4=CC=C(C=C4)Br)C(=O)CC(C2)(C)C

InChI

InChI=1S/C27H28BrNO3/c1-17-23(26(31)32-14-13-18-7-5-4-6-8-18)24(19-9-11-20(28)12-10-19)25-21(29-17)15-27(2,3)16-22(25)30/h4-12,23-24H,13-16H2,1-3H3/t23?,24-/m1/s1